Molecule SMILES: CC1OC2COCC12
Rotational constants A, B, C (GHz): 3.26752, 2.16587, 1.78462
Dipole moment mu (Debye): 2.0599
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 818.4692
Zero-point vibrational energy (Hartree): 0.155536
Internal energy at 0 K (Hartree): -384.932204
Internal energy at 298.15 K (Hartree): -384.925307
Enthalpy at 298.15 K (Hartree): -384.924363
Free energy at 298.15 K (Hartree): -384.963141
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1706.6261871561
Atomization energy at 298.15 K (kcal/mol): -1718.295972029
Atomization enthalpy at 298.15 K (kcal/mol): -1728.372511551
Atomization free energy at 298.15 K (kcal/mol): -1585.655629645