Molecule SMILES: O=C1NC2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.37946, 1.35154, 1.14597
Dipole moment mu (Debye): 3.9062
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1042.3226
Zero-point vibrational energy (Hartree): 0.114958
Internal energy at 0 K (Hartree): -454.010085
Internal energy at 298.15 K (Hartree): -454.002817
Enthalpy at 298.15 K (Hartree): -454.001873
Free energy at 298.15 K (Hartree): -454.042293
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1554.7834418631
Atomization energy at 298.15 K (kcal/mol): -1563.5541351561
Atomization enthalpy at 298.15 K (kcal/mol): -1571.851059154
Atomization free energy at 298.15 K (kcal/mol): -1451.609039592