Molecule SMILES: OC1CC(CC=O)C=C1
Rotational constants A, B, C (GHz): 4.46593, 0.793, 0.73318
Dipole moment mu (Debye): 1.458
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1530.7004
Zero-point vibrational energy (Hartree): 0.158237
Internal energy at 0 K (Hartree): -423.042088
Internal energy at 298.15 K (Hartree): -423.033006
Enthalpy at 298.15 K (Hartree): -423.032062
Free energy at 298.15 K (Hartree): -423.077306
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1871.731335164
Atomization energy at 298.15 K (kcal/mol): -1882.919193125
Atomization enthalpy at 298.15 K (kcal/mol): -1893.588101143
Atomization free energy at 298.15 K (kcal/mol): -1744.3200252771