Molecule SMILES: OC12CC3C1N3CC2=O
Rotational constants A, B, C (GHz): 2.67296, 2.02707, 1.45236
Dipole moment mu (Debye): 1.5199
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 896.4529
Zero-point vibrational energy (Hartree): 0.125087
Internal energy at 0 K (Hartree): -437.861166
Internal energy at 298.15 K (Hartree): -437.854278
Enthalpy at 298.15 K (Hartree): -437.853334
Free energy at 298.15 K (Hartree): -437.892157
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1609.9396004361
Atomization energy at 298.15 K (kcal/mol): -1619.837927402
Atomization enthalpy at 298.15 K (kcal/mol): -1628.727847405
Atomization free energy at 298.15 K (kcal/mol): -1499.6241457451