Molecule SMILES: ON=C1CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.34481, 1.22546, 0.86422
Dipole moment mu (Debye): 4.1883
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1283.3032
Zero-point vibrational energy (Hartree): 0.121152
Internal energy at 0 K (Hartree): -474.964005
Internal energy at 298.15 K (Hartree): -474.954743
Enthalpy at 298.15 K (Hartree): -474.953799
Free energy at 298.15 K (Hartree): -474.998997
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1537.796145724
Atomization energy at 298.15 K (kcal/mol): -1546.204138815
Atomization enthalpy at 298.15 K (kcal/mol): -1555.094058818
Atomization free energy at 298.15 K (kcal/mol): -1429.73533087