Molecule SMILES: CCCN=C1OCC1O
Rotational constants A, B, C (GHz): 3.87181, 0.73504, 0.66383
Dipole moment mu (Debye): 0.6089
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1753.7509
Zero-point vibrational energy (Hartree): 0.16925
Internal energy at 0 K (Hartree): -440.276096
Internal energy at 298.15 K (Hartree): -440.265898
Enthalpy at 298.15 K (Hartree): -440.264954
Free energy at 298.15 K (Hartree): -440.313259
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1869.626669978
Atomization energy at 298.15 K (kcal/mol): -1881.00215313
Atomization enthalpy at 298.15 K (kcal/mol): -1892.264057153
Atomization free energy at 298.15 K (kcal/mol): -1736.442277291