Molecule SMILES: CC1(O)CC2COC1C2
Rotational constants A, B, C (GHz): 2.67901, 1.64432, 1.47947
Dipole moment mu (Debye): 1.9385
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1008.2328
Zero-point vibrational energy (Hartree): 0.184043
Internal energy at 0 K (Hartree): -424.243281
Internal energy at 298.15 K (Hartree): -424.235267
Enthalpy at 298.15 K (Hartree): -424.234323
Free energy at 298.15 K (Hartree): -424.275122
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1997.6391334871
Atomization energy at 298.15 K (kcal/mol): -2011.2742765481
Atomization enthalpy at 298.15 K (kcal/mol): -2023.129176576
Atomization free energy at 298.15 K (kcal/mol): -1854.7377639351