Molecule SMILES: CC1=CC2CC1OC2=N
Rotational constants A, B, C (GHz): 3.12133, 1.4355, 1.40027
Dipole moment mu (Debye): 3.2762
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1027.5175
Zero-point vibrational energy (Hartree): 0.149958
Internal energy at 0 K (Hartree): -401.970615
Internal energy at 298.15 K (Hartree): -401.963314
Enthalpy at 298.15 K (Hartree): -401.96237
Free energy at 298.15 K (Hartree): -402.002178
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1814.9530658261
Atomization energy at 298.15 K (kcal/mol): -1826.3699645721
Atomization enthalpy at 298.15 K (kcal/mol): -1836.445876585
Atomization free energy at 298.15 K (kcal/mol): -1691.8816081831