Molecule SMILES: CC12CNC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.43852, 1.49977, 1.33512
Dipole moment mu (Debye): 3.8119
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1053.4985
Zero-point vibrational energy (Hartree): 0.148636
Internal energy at 0 K (Hartree): -439.116243
Internal energy at 298.15 K (Hartree): -439.108005
Enthalpy at 298.15 K (Hartree): -439.107061
Free energy at 298.15 K (Hartree): -439.148657
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1769.660093715
Atomization energy at 298.15 K (kcal/mol): -1780.488389019
Atomization enthalpy at 298.15 K (kcal/mol): -1790.564301032
Atomization free energy at 298.15 K (kcal/mol): -1646.866622559