Molecule SMILES: CC(O)C1(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.3305, 1.23017, 1.09323
Dipole moment mu (Debye): 1.2579
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1321.8071
Zero-point vibrational energy (Hartree): 0.225609
Internal energy at 0 K (Hartree): -389.48832
Internal energy at 298.15 K (Hartree): -389.476911
Enthalpy at 298.15 K (Hartree): -389.475967
Free energy at 298.15 K (Hartree): -389.524004
Heat capacity at 298.15 K (cal/mol K): 42.954
Atomization energy at 0 K (kcal/mol): -2287.393924273
Atomization energy at 298.15 K (kcal/mol): -2302.453512764
Atomization enthalpy at 298.15 K (kcal/mol): -2316.680396812
Atomization free energy at 298.15 K (kcal/mol): -2120.418171936