Molecule SMILES: CCC1OCC(CO)=C1
Rotational constants A, B, C (GHz): 3.90046, 0.85393, 0.73906
Dipole moment mu (Debye): 2.3814
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1583.5902
Zero-point vibrational energy (Hartree): 0.181133
Internal energy at 0 K (Hartree): -424.229268
Internal energy at 298.15 K (Hartree): -424.219309
Enthalpy at 298.15 K (Hartree): -424.218364
Free energy at 298.15 K (Hartree): -424.264841
Heat capacity at 298.15 K (cal/mol K): 35.595
Atomization energy at 0 K (kcal/mol): -1988.8458498701
Atomization energy at 298.15 K (kcal/mol): -2001.260487926
Atomization enthalpy at 298.15 K (kcal/mol): -2013.114760445
Atomization free energy at 298.15 K (kcal/mol): -1848.286343906