Molecule SMILES: COC1(C)COC=NC1
Rotational constants A, B, C (GHz): 2.39808, 1.54757, 1.32824
Dipole moment mu (Debye): 2.9053
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1080.1858
Zero-point vibrational energy (Hartree): 0.170745
Internal energy at 0 K (Hartree): -440.287002
Internal energy at 298.15 K (Hartree): -440.277958
Enthalpy at 298.15 K (Hartree): -440.277013
Free energy at 298.15 K (Hartree): -440.320529
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1876.470283132
Atomization energy at 298.15 K (kcal/mol): -1888.5699116701
Atomization enthalpy at 298.15 K (kcal/mol): -1899.831188184
Atomization free energy at 298.15 K (kcal/mol): -1741.004267721