Molecule SMILES: CC1CNC(=O)NC1C
Rotational constants A, B, C (GHz): 2.34922, 1.47332, 1.09591
Dipole moment mu (Debye): 4.1842
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1187.7874
Zero-point vibrational energy (Hartree): 0.184606
Internal energy at 0 K (Hartree): -420.471549
Internal energy at 298.15 K (Hartree): -420.462335
Enthalpy at 298.15 K (Hartree): -420.46139
Free energy at 298.15 K (Hartree): -420.505223
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1980.00424806
Atomization energy at 298.15 K (kcal/mol): -1992.885752812
Atomization enthalpy at 298.15 K (kcal/mol): -2004.740025331
Atomization free energy at 298.15 K (kcal/mol): -1837.892912339