Molecule SMILES: CC1(O)CCC2(O)CC12
Rotational constants A, B, C (GHz): 2.78323, 1.3285, 1.25744
Dipole moment mu (Debye): 2.3764
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1130.0608
Zero-point vibrational energy (Hartree): 0.18153
Internal energy at 0 K (Hartree): -424.228167
Internal energy at 298.15 K (Hartree): -424.219151
Enthalpy at 298.15 K (Hartree): -424.218207
Free energy at 298.15 K (Hartree): -424.260894
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1988.1549624611
Atomization energy at 298.15 K (kcal/mol): -2001.161341504
Atomization enthalpy at 298.15 K (kcal/mol): -2013.016241532
Atomization free energy at 298.15 K (kcal/mol): -1845.8095658831