Molecule SMILES: O=C1CC2CC12C1CO1
Rotational constants A, B, C (GHz): 2.74373, 1.52468, 1.18953
Dipole moment mu (Debye): 3.4045
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1064.3422
Zero-point vibrational energy (Hartree): 0.135404
Internal energy at 0 K (Hartree): -421.791842
Internal energy at 298.15 K (Hartree): -421.784023
Enthalpy at 298.15 K (Hartree): -421.783079
Free energy at 298.15 K (Hartree): -421.824545
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1715.042337864
Atomization energy at 298.15 K (kcal/mol): -1725.2456342041
Atomization enthalpy at 298.15 K (kcal/mol): -1734.728550212
Atomization free energy at 298.15 K (kcal/mol): -1599.423804614