Molecule SMILES: OC1C2CNC(=O)CC12
Rotational constants A, B, C (GHz): 3.15562, 1.29971, 1.13074
Dipole moment mu (Debye): 5.0998
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1107.8114
Zero-point vibrational energy (Hartree): 0.149891
Internal energy at 0 K (Hartree): -439.108045
Internal energy at 298.15 K (Hartree): -439.100077
Enthalpy at 298.15 K (Hartree): -439.099132
Free energy at 298.15 K (Hartree): -439.140727
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1764.515774933
Atomization energy at 298.15 K (kcal/mol): -1775.5134976671
Atomization enthalpy at 298.15 K (kcal/mol): -1785.588782171
Atomization free energy at 298.15 K (kcal/mol): -1641.890476189