Molecule SMILES: CNC(=O)C1OC1C
Rotational constants A, B, C (GHz): 3.33892, 1.41452, 1.30391
Dipole moment mu (Debye): 2.5215
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1032.2108
Zero-point vibrational energy (Hartree): 0.140985
Internal energy at 0 K (Hartree): -401.016213
Internal energy at 298.15 K (Hartree): -401.00737
Enthalpy at 298.15 K (Hartree): -401.006426
Free energy at 298.15 K (Hartree): -401.050018
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1610.738419393
Atomization energy at 298.15 K (kcal/mol): -1620.297891499
Atomization enthalpy at 298.15 K (kcal/mol): -1629.781435016
Atomization free energy at 298.15 K (kcal/mol): -1497.944931661