Molecule SMILES: O=C1CC2C1CC21CO1
Rotational constants A, B, C (GHz): 3.94607, 1.19766, 1.10397
Dipole moment mu (Debye): 1.3776
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1109.5884
Zero-point vibrational energy (Hartree): 0.134997
Internal energy at 0 K (Hartree): -421.79337
Internal energy at 298.15 K (Hartree): -421.785794
Enthalpy at 298.15 K (Hartree): -421.78485
Free energy at 298.15 K (Hartree): -421.825937
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1716.0011716161
Atomization energy at 298.15 K (kcal/mol): -1726.356952643
Atomization enthalpy at 298.15 K (kcal/mol): -1735.839868651
Atomization free energy at 298.15 K (kcal/mol): -1600.297297142