Molecule SMILES: CC12CC3(C)C1C=CC23
Rotational constants A, B, C (GHz): 2.52357, 1.88069, 1.39584
Dipole moment mu (Debye): 0.1347
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1029.9781
Zero-point vibrational energy (Hartree): 0.182665
Internal energy at 0 K (Hartree): -349.918865
Internal energy at 298.15 K (Hartree): -349.910852
Enthalpy at 298.15 K (Hartree): -349.909908
Free energy at 298.15 K (Hartree): -349.950542
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -2067.416879269
Atomization energy at 298.15 K (kcal/mol): -2081.0539048571
Atomization enthalpy at 298.15 K (kcal/mol): -2092.908804885
Atomization free energy at 298.15 K (kcal/mol): -1924.924645585