Molecule SMILES: ON=C1COC1CC=O
Rotational constants A, B, C (GHz): 3.96025, 0.81271, 0.69987
Dipole moment mu (Debye): 3.2551
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1521.1395
Zero-point vibrational energy (Hartree): 0.1212
Internal energy at 0 K (Hartree): -474.957097
Internal energy at 298.15 K (Hartree): -474.947908
Enthalpy at 298.15 K (Hartree): -474.946964
Free energy at 298.15 K (Hartree): -474.992523
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -1533.461313552
Atomization energy at 298.15 K (kcal/mol): -1541.9151148
Atomization enthalpy at 298.15 K (kcal/mol): -1550.805034803
Atomization free energy at 298.15 K (kcal/mol): -1425.672837604