Molecule SMILES: CC1(CO)CC(O)C1
Rotational constants A, B, C (GHz): 3.68301, 1.28872, 1.17456
Dipole moment mu (Debye): 1.6259
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1099.5284
Zero-point vibrational energy (Hartree): 0.175377
Internal energy at 0 K (Hartree): -386.125256
Internal energy at 298.15 K (Hartree): -386.11614
Enthalpy at 298.15 K (Hartree): -386.115195
Free energy at 298.15 K (Hartree): -386.158486
Heat capacity at 298.15 K (cal/mol K): 34.305
Atomization energy at 0 K (kcal/mol): -1827.42543471
Atomization energy at 298.15 K (kcal/mol): -1839.4798826
Atomization enthalpy at 298.15 K (kcal/mol): -1850.7417866231
Atomization free energy at 298.15 K (kcal/mol): -1694.522793564