Molecule SMILES: CC12NC(=O)C1(C)C2O
Rotational constants A, B, C (GHz): 2.3474, 1.50146, 1.23401
Dipole moment mu (Debye): 4.4554
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1092.2598
Zero-point vibrational energy (Hartree): 0.145653
Internal energy at 0 K (Hartree): -439.084833
Internal energy at 298.15 K (Hartree): -439.075516
Enthalpy at 298.15 K (Hartree): -439.074571
Free energy at 298.15 K (Hartree): -439.118342
Heat capacity at 298.15 K (cal/mol K): 34.598
Atomization energy at 0 K (kcal/mol): -1749.950036025
Atomization energy at 298.15 K (kcal/mol): -1760.101249118
Atomization enthalpy at 298.15 K (kcal/mol): -1770.176533622
Atomization free energy at 298.15 K (kcal/mol): -1627.843687224