Molecule SMILES: CC12COC1C1CC1O2
Rotational constants A, B, C (GHz): 2.69348, 1.84799, 1.44037
Dipole moment mu (Debye): 1.3262
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 971.0993
Zero-point vibrational energy (Hartree): 0.159747
Internal energy at 0 K (Hartree): -422.99812
Internal energy at 298.15 K (Hartree): -422.990554
Enthalpy at 298.15 K (Hartree): -422.98961
Free energy at 298.15 K (Hartree): -423.030003
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1844.141019452
Atomization energy at 298.15 K (kcal/mol): -1856.280181057
Atomization enthalpy at 298.15 K (kcal/mol): -1866.949089075
Atomization free energy at 298.15 K (kcal/mol): -1714.6369670501