Molecule SMILES: CC12COC1C(N2)C=O
Rotational constants A, B, C (GHz): 2.89257, 1.27289, 1.0929
Dipole moment mu (Debye): 3.4243
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1157.3613
Zero-point vibrational energy (Hartree): 0.146026
Internal energy at 0 K (Hartree): -439.04543
Internal energy at 298.15 K (Hartree): -439.036828
Enthalpy at 298.15 K (Hartree): -439.035884
Free energy at 298.15 K (Hartree): -439.07945
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1725.2242988981
Atomization energy at 298.15 K (kcal/mol): -1735.824180926
Atomization enthalpy at 298.15 K (kcal/mol): -1745.900092939
Atomization free energy at 298.15 K (kcal/mol): -1603.438607196