Molecule SMILES: CC1(O)CC2CCOC12
Rotational constants A, B, C (GHz): 2.89701, 1.43947, 1.24956
Dipole moment mu (Debye): 2.2166
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1099.6712
Zero-point vibrational energy (Hartree): 0.182775
Internal energy at 0 K (Hartree): -424.226008
Internal energy at 298.15 K (Hartree): -424.217441
Enthalpy at 298.15 K (Hartree): -424.216496
Free energy at 298.15 K (Hartree): -424.258823
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1986.80017053
Atomization energy at 298.15 K (kcal/mol): -2000.088301114
Atomization enthalpy at 298.15 K (kcal/mol): -2011.942573633
Atomization free energy at 298.15 K (kcal/mol): -1844.5099947441