Molecule SMILES: CN=C1COCC(C)O1
Rotational constants A, B, C (GHz): 2.47187, 1.35723, 0.91945
Dipole moment mu (Debye): 2.5857
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1301.6479
Zero-point vibrational energy (Hartree): 0.1704
Internal energy at 0 K (Hartree): -440.293422
Internal energy at 298.15 K (Hartree): -440.284076
Enthalpy at 298.15 K (Hartree): -440.283132
Free energy at 298.15 K (Hartree): -440.328078
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1880.4988909121
Atomization energy at 298.15 K (kcal/mol): -1892.409011732
Atomization enthalpy at 298.15 K (kcal/mol): -1903.670915755
Atomization free energy at 298.15 K (kcal/mol): -1745.741333162