Molecule SMILES: CN1C2C=CC1C1OC21
Rotational constants A, B, C (GHz): 2.57177, 2.11896, 1.70872
Dipole moment mu (Debye): 1.5681
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 878.651
Zero-point vibrational energy (Hartree): 0.149042
Internal energy at 0 K (Hartree): -401.893666
Internal energy at 298.15 K (Hartree): -401.886765
Enthalpy at 298.15 K (Hartree): -401.885821
Free energy at 298.15 K (Hartree): -401.92454
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1766.666875785
Atomization energy at 298.15 K (kcal/mol): -1778.3347781311
Atomization enthalpy at 298.15 K (kcal/mol): -1788.410690144
Atomization free energy at 298.15 K (kcal/mol): -1643.163064441