Molecule SMILES: CCC1OCC1C(C)O
Rotational constants A, B, C (GHz): 2.71604, 1.06828, 0.90613
Dipole moment mu (Debye): 2.2494
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1424.6741
Zero-point vibrational energy (Hartree): 0.203995
Internal energy at 0 K (Hartree): -425.4117
Internal energy at 298.15 K (Hartree): -425.401211
Enthalpy at 298.15 K (Hartree): -425.400266
Free energy at 298.15 K (Hartree): -425.447598
Heat capacity at 298.15 K (cal/mol K): 38.173
Atomization energy at 0 K (kcal/mol): -2102.9809518441
Atomization energy at 298.15 K (kcal/mol): -2116.840115618
Atomization enthalpy at 298.15 K (kcal/mol): -2129.880380147
Atomization free energy at 298.15 K (kcal/mol): -1949.2544245331