Molecule SMILES: COCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.40911, 0.66194, 0.65473
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1777.1554
Zero-point vibrational energy (Hartree): 0.181498
Internal energy at 0 K (Hartree): -424.137168
Internal energy at 298.15 K (Hartree): -424.128028
Enthalpy at 298.15 K (Hartree): -424.127084
Free energy at 298.15 K (Hartree): -424.172335
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1931.05227097
Atomization energy at 298.15 K (kcal/mol): -1943.9808388971
Atomization enthalpy at 298.15 K (kcal/mol): -1955.835738925
Atomization free energy at 298.15 K (kcal/mol): -1790.2379963521