Molecule SMILES: OC1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.63762, 1.48457, 1.18369
Dipole moment mu (Debye): 3.5598
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 975.1101
Zero-point vibrational energy (Hartree): 0.131162
Internal energy at 0 K (Hartree): -383.773041
Internal energy at 298.15 K (Hartree): -383.765688
Enthalpy at 298.15 K (Hartree): -383.764744
Free energy at 298.15 K (Hartree): -383.80468
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1607.092592103
Atomization energy at 298.15 K (kcal/mol): -1616.6991273841
Atomization enthalpy at 298.15 K (kcal/mol): -1625.589674896
Atomization free energy at 298.15 K (kcal/mol): -1499.933507682