Molecule SMILES: CN1C=CC=C1C1CO1
Rotational constants A, B, C (GHz): 3.01842, 1.40227, 1.01367
Dipole moment mu (Debye): 1.3042
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1166.4789
Zero-point vibrational energy (Hartree): 0.148407
Internal energy at 0 K (Hartree): -401.956692
Internal energy at 298.15 K (Hartree): -401.948232
Enthalpy at 298.15 K (Hartree): -401.947288
Free energy at 298.15 K (Hartree): -401.990749
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1806.216258019
Atomization energy at 298.15 K (kcal/mol): -1816.9058738341
Atomization enthalpy at 298.15 K (kcal/mol): -1826.981785847
Atomization free energy at 298.15 K (kcal/mol): -1684.709807822