Molecule SMILES: CC1OCC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.26448, 1.96738, 1.25978
Dipole moment mu (Debye): 3.6122
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1016.2228
Zero-point vibrational energy (Hartree): 0.149086
Internal energy at 0 K (Hartree): -439.11833
Internal energy at 298.15 K (Hartree): -439.110507
Enthalpy at 298.15 K (Hartree): -439.109563
Free energy at 298.15 K (Hartree): -439.150613
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1770.9697049981
Atomization energy at 298.15 K (kcal/mol): -1782.058416537
Atomization enthalpy at 298.15 K (kcal/mol): -1792.13432855
Atomization free energy at 298.15 K (kcal/mol): -1648.0940301631