Molecule SMILES: CC1=CCC2C1OC2=O
Rotational constants A, B, C (GHz): 3.04784, 1.46175, 1.14593
Dipole moment mu (Debye): 4.2429
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1082.7988
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -421.875163
Internal energy at 298.15 K (Hartree): -421.867531
Enthalpy at 298.15 K (Hartree): -421.866587
Free energy at 298.15 K (Hartree): -421.907432
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1767.3270152531
Atomization energy at 298.15 K (kcal/mol): -1777.6476557761
Atomization enthalpy at 298.15 K (kcal/mol): -1787.130571784
Atomization free energy at 298.15 K (kcal/mol): -1651.436143097