Molecule SMILES: C1OC=NC11CC=CC1
Rotational constants A, B, C (GHz): 3.90882, 1.25591, 1.25186
Dipole moment mu (Debye): 1.3107
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1063.6881
Zero-point vibrational energy (Hartree): 0.150242
Internal energy at 0 K (Hartree): -401.974715
Internal energy at 298.15 K (Hartree): -401.967406
Enthalpy at 298.15 K (Hartree): -401.966462
Free energy at 298.15 K (Hartree): -402.007299
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1817.525852726
Atomization energy at 298.15 K (kcal/mol): -1828.9377314
Atomization enthalpy at 298.15 K (kcal/mol): -1839.013643413
Atomization free energy at 298.15 K (kcal/mol): -1695.095081772