Molecule SMILES: CC1(C)C2OC2CC1O
Rotational constants A, B, C (GHz): 2.14233, 1.71733, 1.53597
Dipole moment mu (Debye): 2.5773
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1031.6416
Zero-point vibrational energy (Hartree): 0.182441
Internal energy at 0 K (Hartree): -424.229389
Internal energy at 298.15 K (Hartree): -424.220735
Enthalpy at 298.15 K (Hartree): -424.219791
Free energy at 298.15 K (Hartree): -424.261823
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1988.9217784591
Atomization energy at 298.15 K (kcal/mol): -2002.15531576
Atomization enthalpy at 298.15 K (kcal/mol): -2014.010215788
Atomization free energy at 298.15 K (kcal/mol): -1846.392521744