Molecule SMILES: COC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 3.72659, 1.25474, 0.9927
Dipole moment mu (Debye): 1.2129
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1195.3393
Zero-point vibrational energy (Hartree): 0.148945
Internal energy at 0 K (Hartree): -401.935322
Internal energy at 298.15 K (Hartree): -401.927284
Enthalpy at 298.15 K (Hartree): -401.92634
Free energy at 298.15 K (Hartree): -401.968481
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1792.806390689
Atomization energy at 298.15 K (kcal/mol): -1803.760815302
Atomization enthalpy at 298.15 K (kcal/mol): -1813.836727315
Atomization free energy at 298.15 K (kcal/mol): -1670.7364374101