Molecule SMILES: N=C1NC(=O)COCO1
Rotational constants A, B, C (GHz): 2.39261, 1.70224, 1.03927
Dipole moment mu (Debye): 3.2158
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1078.7138
Zero-point vibrational energy (Hartree): 0.114631
Internal energy at 0 K (Hartree): -491.116628
Internal energy at 298.15 K (Hartree): -491.108941
Enthalpy at 298.15 K (Hartree): -491.107997
Free energy at 298.15 K (Hartree): -491.149687
Heat capacity at 298.15 K (cal/mol K): 28.055
Atomization energy at 0 K (kcal/mol): -1484.964280487
Atomization energy at 298.15 K (kcal/mol): -1493.47142
Atomization enthalpy at 298.15 K (kcal/mol): -1501.768343998
Atomization free energy at 298.15 K (kcal/mol): -1382.067864703