Molecule SMILES: CC1C2(O)C3CN3C12C
Rotational constants A, B, C (GHz): 1.81213, 1.70336, 1.59166
Dipole moment mu (Debye): 2.5396
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1065.8019
Zero-point vibrational energy (Hartree): 0.169
Internal energy at 0 K (Hartree): -403.053016
Internal energy at 298.15 K (Hartree): -403.043869
Enthalpy at 298.15 K (Hartree): -403.042925
Free energy at 298.15 K (Hartree): -403.086148
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -1866.3178150211
Atomization energy at 298.15 K (kcal/mol): -1878.353437641
Atomization enthalpy at 298.15 K (kcal/mol): -1889.615341664
Atomization free energy at 298.15 K (kcal/mol): -1730.859957227