Molecule SMILES: CCC1(O)C2NC1C2=O
Rotational constants A, B, C (GHz): 3.38971, 1.26043, 1.10215
Dipole moment mu (Debye): 3.1633
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1142.4404
Zero-point vibrational energy (Hartree): 0.146288
Internal energy at 0 K (Hartree): -439.027991
Internal energy at 298.15 K (Hartree): -439.019323
Enthalpy at 298.15 K (Hartree): -439.018379
Free energy at 298.15 K (Hartree): -439.061156
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1714.281169447
Atomization energy at 298.15 K (kcal/mol): -1724.839635881
Atomization enthalpy at 298.15 K (kcal/mol): -1734.915547894
Atomization free energy at 298.15 K (kcal/mol): -1591.95895755