Molecule SMILES: CC1=COC(OC=N)=C1
Rotational constants A, B, C (GHz): 6.68427, 0.83703, 0.76083
Dipole moment mu (Debye): 3.1448
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1465.9022
Zero-point vibrational energy (Hartree): 0.12356
Internal energy at 0 K (Hartree): -437.909948
Internal energy at 298.15 K (Hartree): -437.901345
Enthalpy at 298.15 K (Hartree): -437.900401
Free energy at 298.15 K (Hartree): -437.944204
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1640.5507444741
Atomization energy at 298.15 K (kcal/mol): -1649.372893505
Atomization enthalpy at 298.15 K (kcal/mol): -1658.262813508
Atomization free energy at 298.15 K (kcal/mol): -1532.284106668