Molecule SMILES: CC1CC(CO)CC1C
Rotational constants A, B, C (GHz): 2.71918, 0.99388, 0.8228
Dipole moment mu (Debye): 1.189
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1521.0132
Zero-point vibrational energy (Hartree): 0.229399
Internal energy at 0 K (Hartree): -389.509945
Internal energy at 298.15 K (Hartree): -389.49972
Enthalpy at 298.15 K (Hartree): -389.498776
Free energy at 298.15 K (Hartree): -389.545492
Heat capacity at 298.15 K (cal/mol K): 38.864
Atomization energy at 0 K (kcal/mol): -2300.9638063981
Atomization energy at 298.15 K (kcal/mol): -2316.7663655451
Atomization enthalpy at 298.15 K (kcal/mol): -2330.993249593
Atomization free energy at 298.15 K (kcal/mol): -2133.9020853281