Molecule SMILES: CCC1(CN=CO1)CC
Rotational constants A, B, C (GHz): 2.15981, 1.56758, 1.18062
Dipole moment mu (Debye): 1.9298
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1182.095
Zero-point vibrational energy (Hartree): 0.19384
Internal energy at 0 K (Hartree): -404.379297
Internal energy at 298.15 K (Hartree): -404.369644
Enthalpy at 298.15 K (Hartree): -404.3687
Free energy at 298.15 K (Hartree): -404.413874
Heat capacity at 298.15 K (cal/mol K): 35.788
Atomization energy at 0 K (kcal/mol): -2070.7194591361
Atomization energy at 298.15 K (kcal/mol): -2084.2146676901
Atomization enthalpy at 298.15 K (kcal/mol): -2096.662563723
Atomization free energy at 298.15 K (kcal/mol): -1922.7973900751