Molecule SMILES: OC1C2C=CCC2C1=O
Rotational constants A, B, C (GHz): 2.51881, 1.74251, 1.314
Dipole moment mu (Debye): 2.6304
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 993.9468
Zero-point vibrational energy (Hartree): 0.136481
Internal energy at 0 K (Hartree): -421.839402
Internal energy at 298.15 K (Hartree): -421.831617
Enthalpy at 298.15 K (Hartree): -421.830673
Free energy at 298.15 K (Hartree): -421.871945
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -1744.8866659041
Atomization energy at 298.15 K (kcal/mol): -1755.1112975501
Atomization enthalpy at 298.15 K (kcal/mol): -1764.594213558
Atomization free energy at 298.15 K (kcal/mol): -1629.1677312141