Molecule SMILES: CC(O)C12CCC1C2C
Rotational constants A, B, C (GHz): 2.46634, 1.30767, 1.07162
Dipole moment mu (Debye): 1.4162
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1266.866
Zero-point vibrational energy (Hartree): 0.204845
Internal energy at 0 K (Hartree): -388.267415
Internal energy at 298.15 K (Hartree): -388.257596
Enthalpy at 298.15 K (Hartree): -388.256651
Free energy at 298.15 K (Hartree): -388.301685
Heat capacity at 298.15 K (cal/mol K): 37.623
Atomization energy at 0 K (kcal/mol): -2149.1166685421
Atomization energy at 298.15 K (kcal/mol): -2163.396890855
Atomization enthalpy at 298.15 K (kcal/mol): -2176.437155384
Atomization free energy at 298.15 K (kcal/mol): -1994.624580251