Molecule SMILES: CNC(=O)C1CC1
Rotational constants A, B, C (GHz): 7.10769, 1.56651, 1.4399
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 884.3761
Zero-point vibrational energy (Hartree): 0.136938
Internal energy at 0 K (Hartree): -325.801512
Internal energy at 298.15 K (Hartree): -325.793735
Enthalpy at 298.15 K (Hartree): -325.792791
Free energy at 298.15 K (Hartree): -325.833888
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1516.535513295
Atomization energy at 298.15 K (kcal/mol): -1525.875357251
Atomization enthalpy at 298.15 K (kcal/mol): -1534.766532272
Atomization free energy at 298.15 K (kcal/mol): -1412.228457279