Molecule SMILES: COC1CN=CO1
Rotational constants A, B, C (GHz): 6.34862, 2.11279, 1.76915
Dipole moment mu (Debye): 2.269
Isotropic polarizability alpha (Bohr^3): 54.06
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 714.5172
Zero-point vibrational energy (Hartree): 0.11434
Internal energy at 0 K (Hartree): -361.72096
Internal energy at 298.15 K (Hartree): -361.714413
Enthalpy at 298.15 K (Hartree): -361.713469
Free energy at 298.15 K (Hartree): -361.751719
Heat capacity at 298.15 K (cal/mol K): 22.95
Atomization energy at 0 K (kcal/mol): -1329.655175478
Atomization energy at 298.15 K (kcal/mol): -1337.989122507
Atomization enthalpy at 298.15 K (kcal/mol): -1345.694305518
Atomization free energy at 298.15 K (kcal/mol): -1237.448375509