Molecule SMILES: OC1CCC2NC1C2=O
Rotational constants A, B, C (GHz): 2.17618, 1.91171, 1.49137
Dipole moment mu (Debye): 4.6923
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 964.2476
Zero-point vibrational energy (Hartree): 0.149474
Internal energy at 0 K (Hartree): -439.074466
Internal energy at 298.15 K (Hartree): -439.066788
Enthalpy at 298.15 K (Hartree): -439.065844
Free energy at 298.15 K (Hartree): -439.106496
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1743.444650222
Atomization energy at 298.15 K (kcal/mol): -1754.624350566
Atomization enthalpy at 298.15 K (kcal/mol): -1764.700262579
Atomization free energy at 298.15 K (kcal/mol): -1620.4102156101