Molecule SMILES: CN1C(CO)CNC1=O
Rotational constants A, B, C (GHz): 2.52298, 1.40554, 1.0234
Dipole moment mu (Debye): 4.3171
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1183.8223
Zero-point vibrational energy (Hartree): 0.160457
Internal energy at 0 K (Hartree): -456.387185
Internal energy at 298.15 K (Hartree): -456.377802
Enthalpy at 298.15 K (Hartree): -456.376858
Free energy at 298.15 K (Hartree): -456.421681
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1790.731845935
Atomization energy at 298.15 K (kcal/mol): -1801.729568669
Atomization enthalpy at 298.15 K (kcal/mol): -1812.3984766871
Atomization free energy at 298.15 K (kcal/mol): -1662.251260712