Molecule SMILES: ON=C1CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.88106, 1.34753, 0.94928
Dipole moment mu (Debye): 2.5502
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1174.8326
Zero-point vibrational energy (Hartree): 0.123632
Internal energy at 0 K (Hartree): -475.000834
Internal energy at 298.15 K (Hartree): -474.992502
Enthalpy at 298.15 K (Hartree): -474.991557
Free energy at 298.15 K (Hartree): -475.033903
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1560.906674685
Atomization energy at 298.15 K (kcal/mol): -1569.8982511461
Atomization enthalpy at 298.15 K (kcal/mol): -1578.78754364
Atomization free energy at 298.15 K (kcal/mol): -1451.6391600241