Molecule SMILES: OC12CC1CNCC2=O
Rotational constants A, B, C (GHz): 2.28685, 1.87138, 1.23722
Dipole moment mu (Debye): 2.1513
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1026.4482
Zero-point vibrational energy (Hartree): 0.149225
Internal energy at 0 K (Hartree): -439.086844
Internal energy at 298.15 K (Hartree): -439.079008
Enthalpy at 298.15 K (Hartree): -439.078064
Free energy at 298.15 K (Hartree): -439.118927
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1751.211956624
Atomization energy at 298.15 K (kcal/mol): -1762.2925105461
Atomization enthalpy at 298.15 K (kcal/mol): -1772.368422559
Atomization free energy at 298.15 K (kcal/mol): -1628.2107799891