Molecule SMILES: CC12CC1C1CC(C1)C2
Rotational constants A, B, C (GHz): 2.8674, 1.57794, 1.40703
Dipole moment mu (Debye): 0.1487
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1065.5713
Zero-point vibrational energy (Hartree): 0.208995
Internal energy at 0 K (Hartree): -351.147658
Internal energy at 298.15 K (Hartree): -351.140059
Enthalpy at 298.15 K (Hartree): -351.139115
Free energy at 298.15 K (Hartree): -351.178972
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -2210.643925992
Atomization energy at 298.15 K (kcal/mol): -2226.3178457941
Atomization enthalpy at 298.15 K (kcal/mol): -2239.358737832
Atomization free energy at 298.15 K (kcal/mol): -2054.552944769