Molecule SMILES: CC1C=CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.73137, 1.3187, 1.10956
Dipole moment mu (Debye): 2.8463
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1121.1863
Zero-point vibrational energy (Hartree): 0.149094
Internal energy at 0 K (Hartree): -401.96487
Internal energy at 298.15 K (Hartree): -401.957217
Enthalpy at 298.15 K (Hartree): -401.956272
Free energy at 298.15 K (Hartree): -401.99703
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1811.3480266211
Atomization energy at 298.15 K (kcal/mol): -1822.5440421991
Atomization enthalpy at 298.15 K (kcal/mol): -1832.619326703
Atomization free energy at 298.15 K (kcal/mol): -1688.6511918511