Molecule SMILES: OC1CC2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.72109, 1.6158, 1.51721
Dipole moment mu (Debye): 2.812
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 947.9651
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -421.84343
Internal energy at 298.15 K (Hartree): -421.836108
Enthalpy at 298.15 K (Hartree): -421.835164
Free energy at 298.15 K (Hartree): -421.874998
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1747.4142721561
Atomization energy at 298.15 K (kcal/mol): -1757.9294404691
Atomization enthalpy at 298.15 K (kcal/mol): -1767.412356477
Atomization free energy at 298.15 K (kcal/mol): -1631.0835161911