Molecule SMILES: C1N=C2OC3C=CC1C23
Rotational constants A, B, C (GHz): 2.82782, 2.36989, 1.67244
Dipole moment mu (Debye): 3.7357
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 818.7558
Zero-point vibrational energy (Hartree): 0.127724
Internal energy at 0 K (Hartree): -400.722085
Internal energy at 298.15 K (Hartree): -400.716208
Enthalpy at 298.15 K (Hartree): -400.715264
Free energy at 298.15 K (Hartree): -400.751978
Heat capacity at 298.15 K (cal/mol K): 24.919
Atomization energy at 0 K (kcal/mol): -1659.34087397
Atomization energy at 298.15 K (kcal/mol): -1669.874240044
Atomization enthalpy at 298.15 K (kcal/mol): -1678.764160047
Atomization free energy at 298.15 K (kcal/mol): -1548.592438069