Molecule SMILES: CC1NC(CO)C1=O
Rotational constants A, B, C (GHz): 2.7174, 1.78916, 1.50743
Dipole moment mu (Debye): 3.8465
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 930.2528
Zero-point vibrational energy (Hartree): 0.1415
Internal energy at 0 K (Hartree): -400.992443
Internal energy at 298.15 K (Hartree): -400.984197
Enthalpy at 298.15 K (Hartree): -400.983253
Free energy at 298.15 K (Hartree): -401.02539
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1595.822530463
Atomization energy at 298.15 K (kcal/mol): -1605.756625442
Atomization enthalpy at 298.15 K (kcal/mol): -1615.240168959
Atomization free energy at 298.15 K (kcal/mol): -1482.490640009