Molecule SMILES: COCC1OCCC=C1
Rotational constants A, B, C (GHz): 4.15692, 0.88184, 0.77211
Dipole moment mu (Debye): 0.5048
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1533.0934
Zero-point vibrational energy (Hartree): 0.182693
Internal energy at 0 K (Hartree): -424.219418
Internal energy at 298.15 K (Hartree): -424.210239
Enthalpy at 298.15 K (Hartree): -424.209295
Free energy at 298.15 K (Hartree): -424.253965
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1982.6648862201
Atomization energy at 298.15 K (kcal/mol): -1995.5689812961
Atomization enthalpy at 298.15 K (kcal/mol): -2007.423881324
Atomization free energy at 298.15 K (kcal/mol): -1841.4615560221