Molecule SMILES: OCC12CC1NC(=O)C2
Rotational constants A, B, C (GHz): 3.37943, 1.16575, 0.97872
Dipole moment mu (Debye): 4.4217
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1206.8158
Zero-point vibrational energy (Hartree): 0.148465
Internal energy at 0 K (Hartree): -439.110223
Internal energy at 298.15 K (Hartree): -439.101885
Enthalpy at 298.15 K (Hartree): -439.100941
Free energy at 298.15 K (Hartree): -439.143333
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1765.8824895351
Atomization energy at 298.15 K (kcal/mol): -1776.6480339391
Atomization enthalpy at 298.15 K (kcal/mol): -1786.723945952
Atomization free energy at 298.15 K (kcal/mol): -1643.5257646431