Molecule SMILES: OC12CC1CNC2=O
Rotational constants A, B, C (GHz): 2.83156, 2.64565, 1.63232
Dipole moment mu (Debye): 3.4537
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 786.408
Zero-point vibrational energy (Hartree): 0.120251
Internal energy at 0 K (Hartree): -399.827537
Internal energy at 298.15 K (Hartree): -399.820618
Enthalpy at 298.15 K (Hartree): -399.819674
Free energy at 298.15 K (Hartree): -399.858334
Heat capacity at 298.15 K (cal/mol K): 26.812
Atomization energy at 0 K (kcal/mol): -1492.6851512231
Atomization energy at 298.15 K (kcal/mol): -1501.6748451571
Atomization enthalpy at 298.15 K (kcal/mol): -1509.972396664
Atomization free energy at 298.15 K (kcal/mol): -1391.3750781911