Molecule SMILES: CC12CC(C=C1)C2(C)C
Rotational constants A, B, C (GHz): 2.05206, 1.84347, 1.56339
Dipole moment mu (Debye): 0.2011
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1058.1555
Zero-point vibrational energy (Hartree): 0.205022
Internal energy at 0 K (Hartree): -351.13085
Internal energy at 298.15 K (Hartree): -351.121834
Enthalpy at 298.15 K (Hartree): -351.120889
Free energy at 298.15 K (Hartree): -351.163435
Heat capacity at 298.15 K (cal/mol K): 36.747
Atomization energy at 0 K (kcal/mol): -2200.0967547201
Atomization energy at 298.15 K (kcal/mol): -2214.8814942691
Atomization enthalpy at 298.15 K (kcal/mol): -2227.921758798
Atomization free energy at 298.15 K (kcal/mol): -2044.8033374361