Molecule SMILES: OC1(C=O)C2CC1C=C2
Rotational constants A, B, C (GHz): 3.04265, 1.597, 1.31083
Dipole moment mu (Debye): 2.1538
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 984.5647
Zero-point vibrational energy (Hartree): 0.136192
Internal energy at 0 K (Hartree): -421.797643
Internal energy at 298.15 K (Hartree): -421.790372
Enthalpy at 298.15 K (Hartree): -421.789428
Free energy at 298.15 K (Hartree): -421.8291
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1718.6825175731
Atomization energy at 298.15 K (kcal/mol): -1729.229688845
Atomization enthalpy at 298.15 K (kcal/mol): -1738.712604853
Atomization free energy at 298.15 K (kcal/mol): -1602.282108109