Molecule SMILES: OCC(C=O)C1CN1
Rotational constants A, B, C (GHz): 3.12258, 1.51375, 1.14211
Dipole moment mu (Debye): 2.9177
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1045.5913
Zero-point vibrational energy (Hartree): 0.140675
Internal energy at 0 K (Hartree): -400.962994
Internal energy at 298.15 K (Hartree): -400.954178
Enthalpy at 298.15 K (Hartree): -400.953234
Free energy at 298.15 K (Hartree): -400.997414
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1577.343017922
Atomization energy at 298.15 K (kcal/mol): -1586.9194327711
Atomization enthalpy at 298.15 K (kcal/mol): -1596.402976288
Atomization free energy at 298.15 K (kcal/mol): -1464.935448225