Molecule SMILES: CC1CC(O)(C=O)C=C1
Rotational constants A, B, C (GHz): 2.49734, 1.29076, 1.0974
Dipole moment mu (Debye): 3.2517
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1197.0266
Zero-point vibrational energy (Hartree): 0.157444
Internal energy at 0 K (Hartree): -423.047553
Internal energy at 298.15 K (Hartree): -423.038352
Enthalpy at 298.15 K (Hartree): -423.037407
Free energy at 298.15 K (Hartree): -423.081779
Heat capacity at 298.15 K (cal/mol K): 34.273
Atomization energy at 0 K (kcal/mol): -1875.1606718491
Atomization energy at 298.15 K (kcal/mol): -1886.273856239
Atomization enthalpy at 298.15 K (kcal/mol): -1896.942136748
Atomization free energy at 298.15 K (kcal/mol): -1747.126873034