Molecule SMILES: CC1C2OC(C)=NC12
Rotational constants A, B, C (GHz): 3.78304, 1.80243, 1.71312
Dipole moment mu (Debye): 1.1684
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 860.6213
Zero-point vibrational energy (Hartree): 0.142447
Internal energy at 0 K (Hartree): -363.872759
Internal energy at 298.15 K (Hartree): -363.865197
Enthalpy at 298.15 K (Hartree): -363.864253
Free energy at 298.15 K (Hartree): -363.904531
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1657.39559607
Atomization energy at 298.15 K (kcal/mol): -1667.759534714
Atomization enthalpy at 298.15 K (kcal/mol): -1677.243078231
Atomization free energy at 298.15 K (kcal/mol): -1543.582406213