Molecule SMILES: CC1(COC1)OC=NC
Rotational constants A, B, C (GHz): 3.81451, 0.82306, 0.7873
Dipole moment mu (Debye): 2.4284
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1547.764
Zero-point vibrational energy (Hartree): 0.168215
Internal energy at 0 K (Hartree): -440.256848
Internal energy at 298.15 K (Hartree): -440.246995
Enthalpy at 298.15 K (Hartree): -440.246051
Free energy at 298.15 K (Hartree): -440.292231
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1857.548376746
Atomization energy at 298.15 K (kcal/mol): -1869.140350503
Atomization enthalpy at 298.15 K (kcal/mol): -1880.402254526
Atomization free energy at 298.15 K (kcal/mol): -1723.247018039