Molecule SMILES: OC1C(O)C1C1CN1
Rotational constants A, B, C (GHz): 3.39133, 1.57517, 1.43266
Dipole moment mu (Debye): 2.9619
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 934.9989
Zero-point vibrational energy (Hartree): 0.14222
Internal energy at 0 K (Hartree): -400.931918
Internal energy at 298.15 K (Hartree): -400.923883
Enthalpy at 298.15 K (Hartree): -400.922939
Free energy at 298.15 K (Hartree): -400.9648
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1557.8425482381
Atomization energy at 298.15 K (kcal/mol): -1567.909047616
Atomization enthalpy at 298.15 K (kcal/mol): -1577.392591133
Atomization free energy at 298.15 K (kcal/mol): -1444.469869699