Molecule SMILES: CNC(=O)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.83387, 0.99965, 0.95654
Dipole moment mu (Debye): 3.1677
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1416.649
Zero-point vibrational energy (Hartree): 0.192992
Internal energy at 0 K (Hartree): -404.379779
Internal energy at 298.15 K (Hartree): -404.369039
Enthalpy at 298.15 K (Hartree): -404.368095
Free energy at 298.15 K (Hartree): -404.416055
Heat capacity at 298.15 K (cal/mol K): 38.32
Atomization energy at 0 K (kcal/mol): -2071.021918474
Atomization energy at 298.15 K (kcal/mol): -2083.835024745
Atomization enthalpy at 298.15 K (kcal/mol): -2096.282920778
Atomization free energy at 298.15 K (kcal/mol): -1924.165987204