Molecule SMILES: CC1NC(=O)NCC1=O
Rotational constants A, B, C (GHz): 2.82362, 1.41937, 1.08035
Dipole moment mu (Debye): 1.1361
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1107.889
Zero-point vibrational energy (Hartree): 0.137363
Internal energy at 0 K (Hartree): -455.212721
Internal energy at 298.15 K (Hartree): -455.204302
Enthalpy at 298.15 K (Hartree): -455.203358
Free energy at 298.15 K (Hartree): -455.246248
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1681.596735673
Atomization energy at 298.15 K (kcal/mol): -1691.422271595
Atomization enthalpy at 298.15 K (kcal/mol): -1700.905187603
Atomization free energy at 298.15 K (kcal/mol): -1565.879056001