Molecule SMILES: CC1CN1C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.95886, 1.21209, 0.94093
Dipole moment mu (Debye): 3.1223
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1318.4886
Zero-point vibrational energy (Hartree): 0.181016
Internal energy at 0 K (Hartree): -420.415382
Internal energy at 298.15 K (Hartree): -420.40498
Enthalpy at 298.15 K (Hartree): -420.404036
Free energy at 298.15 K (Hartree): -420.450997
Heat capacity at 298.15 K (cal/mol K): 36.755
Atomization energy at 0 K (kcal/mol): -1944.7589500571
Atomization energy at 298.15 K (kcal/mol): -1956.8949741171
Atomization enthalpy at 298.15 K (kcal/mol): -1968.749874145
Atomization free energy at 298.15 K (kcal/mol): -1803.865609305