Molecule SMILES: CC1C2C3CCC3C12O
Rotational constants A, B, C (GHz): 2.2933, 1.67025, 1.33771
Dipole moment mu (Debye): 1.224
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1077.1102
Zero-point vibrational energy (Hartree): 0.182635
Internal energy at 0 K (Hartree): -387.025372
Internal energy at 298.15 K (Hartree): -387.016869
Enthalpy at 298.15 K (Hartree): -387.015925
Free energy at 298.15 K (Hartree): -387.057904
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1997.5751275691
Atomization energy at 298.15 K (kcal/mol): -2010.9040462381
Atomization enthalpy at 298.15 K (kcal/mol): -2022.758946266
Atomization free energy at 298.15 K (kcal/mol): -1855.3633904081