Molecule SMILES: CCC1C(O)C1C=O
Rotational constants A, B, C (GHz): 3.22624, 1.30105, 1.10836
Dipole moment mu (Debye): 2.8409
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1128.6634
Zero-point vibrational energy (Hartree): 0.151868
Internal energy at 0 K (Hartree): -384.934145
Internal energy at 298.15 K (Hartree): -384.925184
Enthalpy at 298.15 K (Hartree): -384.92424
Free energy at 298.15 K (Hartree): -384.968095
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1707.8441821251
Atomization energy at 298.15 K (kcal/mol): -1718.218788422
Atomization enthalpy at 298.15 K (kcal/mol): -1728.295327944
Atomization free energy at 298.15 K (kcal/mol): -1588.764309231