Molecule SMILES: COC1(C)CN=C(C)O1
Rotational constants A, B, C (GHz): 2.71113, 1.28215, 1.13414
Dipole moment mu (Debye): 2.2254
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1207.0997
Zero-point vibrational energy (Hartree): 0.16917
Internal energy at 0 K (Hartree): -440.316623
Internal energy at 298.15 K (Hartree): -440.307027
Enthalpy at 298.15 K (Hartree): -440.306083
Free energy at 298.15 K (Hartree): -440.350946
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1895.057727221
Atomization energy at 298.15 K (kcal/mol): -1906.810970791
Atomization enthalpy at 298.15 K (kcal/mol): -1918.072874814
Atomization free energy at 298.15 K (kcal/mol): -1760.0912089741