Molecule SMILES: C1C2CC11OC=NCC21
Rotational constants A, B, C (GHz): 3.26451, 1.77789, 1.43097
Dipole moment mu (Debye): 1.9647
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 933.8874
Zero-point vibrational energy (Hartree): 0.151324
Internal energy at 0 K (Hartree): -401.901907
Internal energy at 298.15 K (Hartree): -401.895539
Enthalpy at 298.15 K (Hartree): -401.894595
Free energy at 298.15 K (Hartree): -401.932436
Heat capacity at 298.15 K (cal/mol K): 26.891
Atomization energy at 0 K (kcal/mol): -1771.8381774541
Atomization energy at 298.15 K (kcal/mol): -1783.840542097
Atomization enthalpy at 298.15 K (kcal/mol): -1793.91645411
Atomization free energy at 298.15 K (kcal/mol): -1648.117875505