Molecule SMILES: CC(=O)C(=O)C(=N)NC
Rotational constants A, B, C (GHz): 3.53834, 1.01537, 0.79705
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.1079
HOMO-LUMO gap (Hartree): 0.1212
Electronic spatial extent r2 (Bohr^2): 1414.4726
Zero-point vibrational energy (Hartree): 0.133092
Internal energy at 0 K (Hartree): -455.176283
Internal energy at 298.15 K (Hartree): -455.165798
Enthalpy at 298.15 K (Hartree): -455.164854
Free energy at 298.15 K (Hartree): -455.213996
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1658.731562731
Atomization energy at 298.15 K (kcal/mol): -1667.260665059
Atomization enthalpy at 298.15 K (kcal/mol): -1676.743581067
Atomization free energy at 298.15 K (kcal/mol): -1545.640635733