Molecule SMILES: OC12CNC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.58886, 1.51084, 1.31896
Dipole moment mu (Debye): 3.7791
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1035.7596
Zero-point vibrational energy (Hartree): 0.148204
Internal energy at 0 K (Hartree): -439.084364
Internal energy at 298.15 K (Hartree): -439.076257
Enthalpy at 298.15 K (Hartree): -439.075313
Free energy at 298.15 K (Hartree): -439.117042
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1749.655734304
Atomization energy at 298.15 K (kcal/mol): -1760.5662332871
Atomization enthalpy at 298.15 K (kcal/mol): -1770.6421453
Atomization free energy at 298.15 K (kcal/mol): -1627.027925524