Molecule SMILES: CCC1(O)CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.38691, 1.04938, 1.01527
Dipole moment mu (Debye): 2.4567
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1265.0034
Zero-point vibrational energy (Hartree): 0.158029
Internal energy at 0 K (Hartree): -423.064919
Internal energy at 298.15 K (Hartree): -423.055846
Enthalpy at 298.15 K (Hartree): -423.054902
Free energy at 298.15 K (Hartree): -423.099069
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1886.057993143
Atomization energy at 298.15 K (kcal/mol): -1897.251498685
Atomization enthalpy at 298.15 K (kcal/mol): -1907.9204067031
Atomization free energy at 298.15 K (kcal/mol): -1757.976503644