Molecule SMILES: COC1(CC1)C(O)C=O
Rotational constants A, B, C (GHz): 2.30409, 1.32112, 1.15719
Dipole moment mu (Debye): 1.8975
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1172.0009
Zero-point vibrational energy (Hartree): 0.155974
Internal energy at 0 K (Hartree): -460.140604
Internal energy at 298.15 K (Hartree): -460.130849
Enthalpy at 298.15 K (Hartree): -460.129904
Free energy at 298.15 K (Hartree): -460.175586
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1796.8751590451
Atomization energy at 298.15 K (kcal/mol): -1807.6400759401
Atomization enthalpy at 298.15 K (kcal/mol): -1818.3083564491
Atomization free energy at 298.15 K (kcal/mol): -1669.059733362