Molecule SMILES: NC(=O)NCC1CO1
Rotational constants A, B, C (GHz): 6.35953, 0.92981, 0.84031
Dipole moment mu (Debye): 2.034
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1310.2496
Zero-point vibrational energy (Hartree): 0.130605
Internal energy at 0 K (Hartree): -417.072168
Internal energy at 298.15 K (Hartree): -417.063696
Enthalpy at 298.15 K (Hartree): -417.062752
Free energy at 298.15 K (Hartree): -417.106454
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1497.246514144
Atomization energy at 298.15 K (kcal/mol): -1506.149611836
Atomization enthalpy at 298.15 K (kcal/mol): -1515.040159348
Atomization free energy at 298.15 K (kcal/mol): -1391.132232208