Molecule SMILES: COC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.29012, 1.53646, 1.35554
Dipole moment mu (Debye): 1.57
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1004.1946
Zero-point vibrational energy (Hartree): 0.14891
Internal energy at 0 K (Hartree): -401.891268
Internal energy at 298.15 K (Hartree): -401.883884
Enthalpy at 298.15 K (Hartree): -401.88294
Free energy at 298.15 K (Hartree): -401.923257
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1765.1621092031
Atomization energy at 298.15 K (kcal/mol): -1776.5269247021
Atomization enthalpy at 298.15 K (kcal/mol): -1786.602836715
Atomization free energy at 298.15 K (kcal/mol): -1642.357970394