Molecule SMILES: OC(CCC=O)C1CN1
Rotational constants A, B, C (GHz): 4.95011, 0.62469, 0.59831
Dipole moment mu (Debye): 2.288
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1835.881
Zero-point vibrational energy (Hartree): 0.169237
Internal energy at 0 K (Hartree): -440.260675
Internal energy at 298.15 K (Hartree): -440.250742
Enthalpy at 298.15 K (Hartree): -440.249798
Free energy at 298.15 K (Hartree): -440.296959
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -1859.9498536891
Atomization energy at 298.15 K (kcal/mol): -1871.4916267261
Atomization enthalpy at 298.15 K (kcal/mol): -1882.753530749
Atomization free energy at 298.15 K (kcal/mol): -1726.2138805911