Molecule SMILES: COC1(C)OC=NC1C
Rotational constants A, B, C (GHz): 2.26996, 1.55574, 1.31831
Dipole moment mu (Debye): 2.3429
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1102.7463
Zero-point vibrational energy (Hartree): 0.169543
Internal energy at 0 K (Hartree): -440.305865
Internal energy at 298.15 K (Hartree): -440.296432
Enthalpy at 298.15 K (Hartree): -440.295488
Free energy at 298.15 K (Hartree): -440.339952
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1888.3069853991
Atomization energy at 298.15 K (kcal/mol): -1900.162512936
Atomization enthalpy at 298.15 K (kcal/mol): -1911.424416959
Atomization free energy at 298.15 K (kcal/mol): -1753.192375028