Molecule SMILES: CC1CC2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.06583, 1.64532, 1.5325
Dipole moment mu (Debye): 2.9833
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1016.132
Zero-point vibrational energy (Hartree): 0.147127
Internal energy at 0 K (Hartree): -439.093543
Internal energy at 298.15 K (Hartree): -439.084871
Enthalpy at 298.15 K (Hartree): -439.083927
Free energy at 298.15 K (Hartree): -439.126646
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -1755.4156394151
Atomization energy at 298.15 K (kcal/mol): -1765.9715958131
Atomization enthalpy at 298.15 K (kcal/mol): -1776.0475078261
Atomization free energy at 298.15 K (kcal/mol): -1633.05452196