Molecule SMILES: CC1OC(=N)C(C)=C1C
Rotational constants A, B, C (GHz): 2.15234, 1.65715, 1.00588
Dipole moment mu (Debye): 3.527
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1226.2454
Zero-point vibrational energy (Hartree): 0.169862
Internal energy at 0 K (Hartree): -403.20158
Internal energy at 298.15 K (Hartree): -403.191933
Enthalpy at 298.15 K (Hartree): -403.190989
Free energy at 298.15 K (Hartree): -403.235919
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -1959.543062097
Atomization energy at 298.15 K (kcal/mol): -1971.264930217
Atomization enthalpy at 298.15 K (kcal/mol): -1982.52683424
Atomization free energy at 298.15 K (kcal/mol): -1824.842607666