Molecule SMILES: COC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.53518, 1.3152, 1.22281
Dipole moment mu (Debye): 2.2896
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1077.4518
Zero-point vibrational energy (Hartree): 0.149199
Internal energy at 0 K (Hartree): -439.060516
Internal energy at 298.15 K (Hartree): -439.052914
Enthalpy at 298.15 K (Hartree): -439.05197
Free energy at 298.15 K (Hartree): -439.092647
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1734.6908996721
Atomization energy at 298.15 K (kcal/mol): -1745.9182907001
Atomization enthalpy at 298.15 K (kcal/mol): -1755.994202713
Atomization free energy at 298.15 K (kcal/mol): -1611.719843469