Molecule SMILES: C1CC2COC=NC2C1
Rotational constants A, B, C (GHz): 3.28659, 1.45284, 1.06624
Dipole moment mu (Debye): 2.2294
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1131.6109
Zero-point vibrational energy (Hartree): 0.175282
Internal energy at 0 K (Hartree): -403.175318
Internal energy at 298.15 K (Hartree): -403.16788
Enthalpy at 298.15 K (Hartree): -403.166935
Free energy at 298.15 K (Hartree): -403.20745
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1943.0634207391
Atomization energy at 298.15 K (kcal/mol): -1956.1714562401
Atomization enthalpy at 298.15 K (kcal/mol): -1967.432732754
Atomization free energy at 298.15 K (kcal/mol): -1806.978053945