Molecule SMILES: COC12C3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.64978, 1.49018, 1.21691
Dipole moment mu (Debye): 2.4335
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1095.6507
Zero-point vibrational energy (Hartree): 0.158909
Internal energy at 0 K (Hartree): -422.952616
Internal energy at 298.15 K (Hartree): -422.944351
Enthalpy at 298.15 K (Hartree): -422.943407
Free energy at 298.15 K (Hartree): -422.98542
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1815.586849916
Atomization energy at 298.15 K (kcal/mol): -1827.2873827301
Atomization enthalpy at 298.15 K (kcal/mol): -1837.956290748
Atomization free energy at 298.15 K (kcal/mol): -1686.6607333031