Molecule SMILES: CN=C(COC)OC
Rotational constants A, B, C (GHz): 2.62896, 1.55865, 1.15037
Dipole moment mu (Debye): 1.5176
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1119.866
Zero-point vibrational energy (Hartree): 0.162672
Internal energy at 0 K (Hartree): -402.178196
Internal energy at 298.15 K (Hartree): -402.168016
Enthalpy at 298.15 K (Hartree): -402.167072
Free energy at 298.15 K (Hartree): -402.214452
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1712.0415898261
Atomization energy at 298.15 K (kcal/mol): -1722.539187887
Atomization enthalpy at 298.15 K (kcal/mol): -1733.208723414
Atomization free energy at 298.15 K (kcal/mol): -1587.415164881