Molecule SMILES: C1CC2=CCOC=NC12
Rotational constants A, B, C (GHz): 3.05357, 1.60486, 1.11741
Dipole moment mu (Debye): 1.7756
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1077.922
Zero-point vibrational energy (Hartree): 0.149346
Internal energy at 0 K (Hartree): -401.935221
Internal energy at 298.15 K (Hartree): -401.92773
Enthalpy at 298.15 K (Hartree): -401.926786
Free energy at 298.15 K (Hartree): -401.967217
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1792.7430122801
Atomization energy at 298.15 K (kcal/mol): -1804.0406843161
Atomization enthalpy at 298.15 K (kcal/mol): -1814.116596329
Atomization free energy at 298.15 K (kcal/mol): -1669.9432660341