Molecule SMILES: CCC1NC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.44604, 0.88638, 0.82721
Dipole moment mu (Debye): 2.1395
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0965
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1453.3971
Zero-point vibrational energy (Hartree): 0.14552
Internal energy at 0 K (Hartree): -439.077518
Internal energy at 298.15 K (Hartree): -439.067964
Enthalpy at 298.15 K (Hartree): -439.06702
Free energy at 298.15 K (Hartree): -439.11294
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1745.35980769
Atomization energy at 298.15 K (kcal/mol): -1755.3623011501
Atomization enthalpy at 298.15 K (kcal/mol): -1765.438213163
Atomization free energy at 298.15 K (kcal/mol): -1624.453883606