Molecule SMILES: CCC1=CC2OCC1O2
Rotational constants A, B, C (GHz): 3.60606, 1.20571, 1.1694
Dipole moment mu (Debye): 2.2276
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1152.833
Zero-point vibrational energy (Hartree): 0.160657
Internal energy at 0 K (Hartree): -423.021235
Internal energy at 298.15 K (Hartree): -423.013482
Enthalpy at 298.15 K (Hartree): -423.012537
Free energy at 298.15 K (Hartree): -423.053775
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1858.6458899871
Atomization energy at 298.15 K (kcal/mol): -1870.6677074091
Atomization enthalpy at 298.15 K (kcal/mol): -1881.3359879181
Atomization free energy at 298.15 K (kcal/mol): -1729.554110998