Molecule SMILES: O=COC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.22088, 1.04942, 0.95251
Dipole moment mu (Debye): 3.395
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1216.4855
Zero-point vibrational energy (Hartree): 0.1236
Internal energy at 0 K (Hartree): -437.798532
Internal energy at 298.15 K (Hartree): -437.790904
Enthalpy at 298.15 K (Hartree): -437.78996
Free energy at 298.15 K (Hartree): -437.831879
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1570.6362017301
Atomization energy at 298.15 K (kcal/mol): -1580.0701720361
Atomization enthalpy at 298.15 K (kcal/mol): -1588.960092039
Atomization free energy at 298.15 K (kcal/mol): -1461.799158243