Molecule SMILES: CC1OC(C)=NCC=C1
Rotational constants A, B, C (GHz): 2.15262, 1.6753, 1.02051
Dipole moment mu (Debye): 1.8092
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1215.5854
Zero-point vibrational energy (Hartree): 0.170348
Internal energy at 0 K (Hartree): -403.163268
Internal energy at 298.15 K (Hartree): -403.154154
Enthalpy at 298.15 K (Hartree): -403.15321
Free energy at 298.15 K (Hartree): -403.197094
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1935.5019372891
Atomization energy at 298.15 K (kcal/mol): -1947.558267706
Atomization enthalpy at 298.15 K (kcal/mol): -1958.820171729
Atomization free energy at 298.15 K (kcal/mol): -1800.479570741