Molecule SMILES: CC(O)CC1CC2OC12
Rotational constants A, B, C (GHz): 3.77516, 0.91212, 0.82516
Dipole moment mu (Debye): 0.9706
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1454.3572
Zero-point vibrational energy (Hartree): 0.180945
Internal energy at 0 K (Hartree): -424.186149
Internal energy at 298.15 K (Hartree): -424.176829
Enthalpy at 298.15 K (Hartree): -424.175884
Free energy at 298.15 K (Hartree): -424.22082
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1961.7882892991
Atomization energy at 298.15 K (kcal/mol): -1974.603905606
Atomization enthalpy at 298.15 K (kcal/mol): -1986.458178125
Atomization free energy at 298.15 K (kcal/mol): -1820.6627702171