Molecule SMILES: CCC1OC(OC)C=C1
Rotational constants A, B, C (GHz): 2.32781, 1.31343, 0.9585
Dipole moment mu (Debye): 0.7131
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1317.8973
Zero-point vibrational energy (Hartree): 0.181386
Internal energy at 0 K (Hartree): -424.232387
Internal energy at 298.15 K (Hartree): -424.222816
Enthalpy at 298.15 K (Hartree): -424.221871
Free energy at 298.15 K (Hartree): -424.267351
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1990.8030504411
Atomization energy at 298.15 K (kcal/mol): -2003.461161989
Atomization enthalpy at 298.15 K (kcal/mol): -2015.3154345081
Atomization free energy at 298.15 K (kcal/mol): -1849.861391496