Molecule SMILES: CC1=CCC(O)(C1)C=O
Rotational constants A, B, C (GHz): 2.81357, 1.14541, 1.08059
Dipole moment mu (Debye): 2.9687
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1230.7749
Zero-point vibrational energy (Hartree): 0.156882
Internal energy at 0 K (Hartree): -423.054055
Internal energy at 298.15 K (Hartree): -423.044694
Enthalpy at 298.15 K (Hartree): -423.04375
Free energy at 298.15 K (Hartree): -423.088678
Heat capacity at 298.15 K (cal/mol K): 34.55
Atomization energy at 0 K (kcal/mol): -1879.2407353671
Atomization energy at 298.15 K (kcal/mol): -1890.2535183171
Atomization enthalpy at 298.15 K (kcal/mol): -1900.922426335
Atomization free energy at 298.15 K (kcal/mol): -1751.4560576251