Molecule SMILES: CN=C1OCCC1O
Rotational constants A, B, C (GHz): 3.06805, 1.89971, 1.23808
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 978.8642
Zero-point vibrational energy (Hartree): 0.14261
Internal energy at 0 K (Hartree): -401.015406
Internal energy at 298.15 K (Hartree): -401.007301
Enthalpy at 298.15 K (Hartree): -401.006357
Free energy at 298.15 K (Hartree): -401.048432
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1610.23201963
Atomization energy at 298.15 K (kcal/mol): -1620.254593378
Atomization enthalpy at 298.15 K (kcal/mol): -1629.738136895
Atomization free energy at 298.15 K (kcal/mol): -1496.949702387