Molecule SMILES: CC12NC(=O)C1CC2O
Rotational constants A, B, C (GHz): 2.31779, 1.56925, 1.32863
Dipole moment mu (Debye): 4.3503
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1050.5586
Zero-point vibrational energy (Hartree): 0.147012
Internal energy at 0 K (Hartree): -439.094659
Internal energy at 298.15 K (Hartree): -439.086066
Enthalpy at 298.15 K (Hartree): -439.085121
Free energy at 298.15 K (Hartree): -439.127706
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1756.115939459
Atomization energy at 298.15 K (kcal/mol): -1766.721469068
Atomization enthalpy at 298.15 K (kcal/mol): -1776.796753572
Atomization free energy at 298.15 K (kcal/mol): -1633.7196815