Molecule SMILES: CC1OC2C1COC2=N
Rotational constants A, B, C (GHz): 2.83794, 1.53633, 1.2999
Dipole moment mu (Debye): 4.1191
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1035.9681
Zero-point vibrational energy (Hartree): 0.149146
Internal energy at 0 K (Hartree): -439.085512
Internal energy at 298.15 K (Hartree): -439.077755
Enthalpy at 298.15 K (Hartree): -439.076811
Free energy at 298.15 K (Hartree): -439.11808
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1750.3761146361
Atomization energy at 298.15 K (kcal/mol): -1761.5062417691
Atomization enthalpy at 298.15 K (kcal/mol): -1771.582153782
Atomization free energy at 298.15 K (kcal/mol): -1627.679279866