Molecule SMILES: CC1CC11COC(=O)O1
Rotational constants A, B, C (GHz): 3.68564, 1.13734, 1.04499
Dipole moment mu (Debye): 5.3164
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1186.7713
Zero-point vibrational energy (Hartree): 0.135689
Internal energy at 0 K (Hartree): -459.00306
Internal energy at 298.15 K (Hartree): -458.994908
Enthalpy at 298.15 K (Hartree): -458.993964
Free energy at 298.15 K (Hartree): -459.036361
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1710.9076810631
Atomization energy at 298.15 K (kcal/mol): -1720.9013893971
Atomization enthalpy at 298.15 K (kcal/mol): -1730.3843054051
Atomization free energy at 298.15 K (kcal/mol): -1595.408374523