Molecule SMILES: CC1OC1C1(C)CC1O
Rotational constants A, B, C (GHz): 2.4995, 1.175, 1.11698
Dipole moment mu (Debye): 2.8966
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1247.594
Zero-point vibrational energy (Hartree): 0.179748
Internal energy at 0 K (Hartree): -424.189205
Internal energy at 298.15 K (Hartree): -424.179252
Enthalpy at 298.15 K (Hartree): -424.178308
Free energy at 298.15 K (Hartree): -424.22417
Heat capacity at 298.15 K (cal/mol K): 37.166
Atomization energy at 0 K (kcal/mol): -1963.7059568031
Atomization energy at 298.15 K (kcal/mol): -1976.1243599131
Atomization enthalpy at 298.15 K (kcal/mol): -1987.979259941
Atomization free energy at 298.15 K (kcal/mol): -1822.764925367