Molecule SMILES: CC1CC2CC12C1CO1
Rotational constants A, B, C (GHz): 2.5285, 1.38607, 1.15935
Dipole moment mu (Debye): 1.4996
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1174.5245
Zero-point vibrational energy (Hartree): 0.182331
Internal energy at 0 K (Hartree): -387.042437
Internal energy at 298.15 K (Hartree): -387.033793
Enthalpy at 298.15 K (Hartree): -387.032849
Free energy at 298.15 K (Hartree): -387.075789
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -2008.2835686541
Atomization energy at 298.15 K (kcal/mol): -2021.5240085541
Atomization enthalpy at 298.15 K (kcal/mol): -2033.378908582
Atomization free energy at 298.15 K (kcal/mol): -1866.5863888731