Molecule SMILES: COC1C=CC2C1N2C
Rotational constants A, B, C (GHz): 3.28389, 1.17972, 1.09651
Dipole moment mu (Debye): 1.9364
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1215.554
Zero-point vibrational energy (Hartree): 0.170539
Internal energy at 0 K (Hartree): -403.106241
Internal energy at 298.15 K (Hartree): -403.097501
Enthalpy at 298.15 K (Hartree): -403.096557
Free energy at 298.15 K (Hartree): -403.139727
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1899.7169815461
Atomization energy at 298.15 K (kcal/mol): -1912.0080003291
Atomization enthalpy at 298.15 K (kcal/mol): -1923.269904352
Atomization free energy at 298.15 K (kcal/mol): -1764.4812619381