Molecule SMILES: CC1(C)C2OCCC12O
Rotational constants A, B, C (GHz): 2.33983, 1.61738, 1.28284
Dipole moment mu (Debye): 1.3548
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1100.0944
Zero-point vibrational energy (Hartree): 0.18125
Internal energy at 0 K (Hartree): -424.213535
Internal energy at 298.15 K (Hartree): -424.204226
Enthalpy at 298.15 K (Hartree): -424.203281
Free energy at 298.15 K (Hartree): -424.246814
Heat capacity at 298.15 K (cal/mol K): 35.877
Atomization energy at 0 K (kcal/mol): -1978.973250773
Atomization energy at 298.15 K (kcal/mol): -1991.795769679
Atomization enthalpy at 298.15 K (kcal/mol): -2003.650042198
Atomization free energy at 298.15 K (kcal/mol): -1836.974239163