Molecule SMILES: CCCC12COCC1O2
Rotational constants A, B, C (GHz): 4.2453, 0.90394, 0.83067
Dipole moment mu (Debye): 2.3543
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1471.0877
Zero-point vibrational energy (Hartree): 0.182234
Internal energy at 0 K (Hartree): -424.218363
Internal energy at 298.15 K (Hartree): -424.209336
Enthalpy at 298.15 K (Hartree): -424.208392
Free energy at 298.15 K (Hartree): -424.25263
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1982.0028642251
Atomization energy at 298.15 K (kcal/mol): -1995.0023406691
Atomization enthalpy at 298.15 K (kcal/mol): -2006.857240697
Atomization free energy at 298.15 K (kcal/mol): -1840.6238315071