Molecule SMILES: CC1CC2OC3C1C23O
Rotational constants A, B, C (GHz): 2.92784, 1.49862, 1.44848
Dipole moment mu (Debye): 0.9036
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1011.1015
Zero-point vibrational energy (Hartree): 0.159888
Internal energy at 0 K (Hartree): -422.989026
Internal energy at 298.15 K (Hartree): -422.981324
Enthalpy at 298.15 K (Hartree): -422.980379
Free energy at 298.15 K (Hartree): -423.020713
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1838.4344526061
Atomization energy at 298.15 K (kcal/mol): -1850.488272987
Atomization enthalpy at 298.15 K (kcal/mol): -1861.1565534961
Atomization free energy at 298.15 K (kcal/mol): -1708.80740844