Molecule SMILES: CC1C=CC2OC=NC12
Rotational constants A, B, C (GHz): 2.80556, 1.80071, 1.28789
Dipole moment mu (Debye): 1.5602
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 997.5928
Zero-point vibrational energy (Hartree): 0.150372
Internal energy at 0 K (Hartree): -401.980384
Internal energy at 298.15 K (Hartree): -401.973111
Enthalpy at 298.15 K (Hartree): -401.972166
Free energy at 298.15 K (Hartree): -402.012197
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1821.0832012471
Atomization energy at 298.15 K (kcal/mol): -1832.5176702451
Atomization enthalpy at 298.15 K (kcal/mol): -1842.592954749
Atomization free energy at 298.15 K (kcal/mol): -1698.1686208541