Molecule SMILES: CC1CN=COCCO1
Rotational constants A, B, C (GHz): 2.63597, 1.42292, 1.00675
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1203.5618
Zero-point vibrational energy (Hartree): 0.171847
Internal energy at 0 K (Hartree): -440.276646
Internal energy at 298.15 K (Hartree): -440.267963
Enthalpy at 298.15 K (Hartree): -440.267019
Free energy at 298.15 K (Hartree): -440.31027
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1869.9717999281
Atomization energy at 298.15 K (kcal/mol): -1882.297959215
Atomization enthalpy at 298.15 K (kcal/mol): -1893.559863238
Atomization free energy at 298.15 K (kcal/mol): -1734.56665289