Molecule SMILES: CN1CC1CNC(C)=O
Rotational constants A, B, C (GHz): 3.17717, 0.94198, 0.85184
Dipole moment mu (Debye): 2.8289
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1453.8878
Zero-point vibrational energy (Hartree): 0.181095
Internal energy at 0 K (Hartree): -420.408369
Internal energy at 298.15 K (Hartree): -420.39792
Enthalpy at 298.15 K (Hartree): -420.396976
Free energy at 298.15 K (Hartree): -420.445557
Heat capacity at 298.15 K (cal/mol K): 36.77
Atomization energy at 0 K (kcal/mol): -1940.35822944
Atomization energy at 298.15 K (kcal/mol): -1952.464760577
Atomization enthalpy at 298.15 K (kcal/mol): -1964.319660605
Atomization free energy at 298.15 K (kcal/mol): -1800.451960345