Molecule SMILES: OCC1CC=CCC1=O
Rotational constants A, B, C (GHz): 2.88337, 1.31004, 0.9653
Dipole moment mu (Debye): 3.3478
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1219.7366
Zero-point vibrational energy (Hartree): 0.160016
Internal energy at 0 K (Hartree): -423.059897
Internal energy at 298.15 K (Hartree): -423.051447
Enthalpy at 298.15 K (Hartree): -423.050503
Free energy at 298.15 K (Hartree): -423.09324
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1882.906642945
Atomization energy at 298.15 K (kcal/mol): -1894.4910865941
Atomization enthalpy at 298.15 K (kcal/mol): -1905.159994612
Atomization free energy at 298.15 K (kcal/mol): -1754.318753683