Molecule SMILES: COC(=O)CC1CC1O
Rotational constants A, B, C (GHz): 2.57818, 1.23231, 1.00967
Dipole moment mu (Debye): 0.6401
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1238.9922
Zero-point vibrational energy (Hartree): 0.157777
Internal energy at 0 K (Hartree): -460.171403
Internal energy at 298.15 K (Hartree): -460.161745
Enthalpy at 298.15 K (Hartree): -460.160801
Free energy at 298.15 K (Hartree): -460.206756
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1816.2018087361
Atomization energy at 298.15 K (kcal/mol): -1827.027594004
Atomization enthalpy at 298.15 K (kcal/mol): -1837.696502022
Atomization free energy at 298.15 K (kcal/mol): -1688.619188892