Molecule SMILES: COC1CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.28098, 1.36017, 1.20482
Dipole moment mu (Debye): 2.6175
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1112.5345
Zero-point vibrational energy (Hartree): 0.171605
Internal energy at 0 K (Hartree): -403.056995
Internal energy at 298.15 K (Hartree): -403.04905
Enthalpy at 298.15 K (Hartree): -403.048106
Free energy at 298.15 K (Hartree): -403.089425
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1868.814673332
Atomization energy at 298.15 K (kcal/mol): -1881.6045617701
Atomization enthalpy at 298.15 K (kcal/mol): -1892.866465793
Atomization free energy at 298.15 K (kcal/mol): -1732.9163042201