Molecule SMILES: O=CC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 3.42951, 1.37085, 1.25128
Dipole moment mu (Debye): 1.134
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1023.5472
Zero-point vibrational energy (Hartree): 0.136735
Internal energy at 0 K (Hartree): -421.835782
Internal energy at 298.15 K (Hartree): -421.8281
Enthalpy at 298.15 K (Hartree): -421.827156
Free energy at 298.15 K (Hartree): -421.868894
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1742.6150833241
Atomization energy at 298.15 K (kcal/mol): -1752.9043483971
Atomization enthalpy at 298.15 K (kcal/mol): -1762.387264405
Atomization free energy at 298.15 K (kcal/mol): -1627.253201255