Molecule SMILES: CC12OC(=O)C1C1CC21
Rotational constants A, B, C (GHz): 2.43223, 1.93744, 1.37041
Dipole moment mu (Debye): 4.4194
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 969.5455
Zero-point vibrational energy (Hartree): 0.135951
Internal energy at 0 K (Hartree): -421.817563
Internal energy at 298.15 K (Hartree): -421.810178
Enthalpy at 298.15 K (Hartree): -421.809234
Free energy at 298.15 K (Hartree): -421.849123
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1731.1824968531
Atomization energy at 298.15 K (kcal/mol): -1741.6581320991
Atomization enthalpy at 298.15 K (kcal/mol): -1751.141048107
Atomization free energy at 298.15 K (kcal/mol): -1614.846720816