Molecule SMILES: COC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.99811, 1.42495, 1.28346
Dipole moment mu (Debye): 1.0997
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1023.6585
Zero-point vibrational energy (Hartree): 0.14891
Internal energy at 0 K (Hartree): -401.869756
Internal energy at 298.15 K (Hartree): -401.862634
Enthalpy at 298.15 K (Hartree): -401.861689
Free energy at 298.15 K (Hartree): -401.901558
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1751.6631355951
Atomization energy at 298.15 K (kcal/mol): -1763.192358452
Atomization enthalpy at 298.15 K (kcal/mol): -1773.267642956
Atomization free energy at 298.15 K (kcal/mol): -1628.7416526031