Molecule SMILES: CC(O)CCC1(O)CC1
Rotational constants A, B, C (GHz): 3.48921, 0.70257, 0.69136
Dipole moment mu (Debye): 2.1606
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1772.6995
Zero-point vibrational energy (Hartree): 0.202979
Internal energy at 0 K (Hartree): -425.413813
Internal energy at 298.15 K (Hartree): -425.403079
Enthalpy at 298.15 K (Hartree): -425.402135
Free energy at 298.15 K (Hartree): -425.450004
Heat capacity at 298.15 K (cal/mol K): 40.058
Atomization energy at 0 K (kcal/mol): -2104.3068783611
Atomization energy at 298.15 K (kcal/mol): -2118.0123024301
Atomization enthalpy at 298.15 K (kcal/mol): -2131.053194468
Atomization free energy at 298.15 K (kcal/mol): -1950.764211187