Molecule SMILES: CCN=C1COC(C)O1
Rotational constants A, B, C (GHz): 3.72669, 0.90395, 0.80134
Dipole moment mu (Debye): 1.6521
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1511.487
Zero-point vibrational energy (Hartree): 0.16981
Internal energy at 0 K (Hartree): -440.306933
Internal energy at 298.15 K (Hartree): -440.297349
Enthalpy at 298.15 K (Hartree): -440.296404
Free energy at 298.15 K (Hartree): -440.342707
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1888.9771650111
Atomization energy at 298.15 K (kcal/mol): -1900.737938689
Atomization enthalpy at 298.15 K (kcal/mol): -1911.999215203
Atomization free energy at 298.15 K (kcal/mol): -1754.921162323