Molecule SMILES: CC1CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.7042, 2.13195, 1.72126
Dipole moment mu (Debye): 1.3707
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 886.8813
Zero-point vibrational energy (Hartree): 0.178667
Internal energy at 0 K (Hartree): -349.00505
Internal energy at 298.15 K (Hartree): -348.997277
Enthalpy at 298.15 K (Hartree): -348.996333
Free energy at 298.15 K (Hartree): -349.036589
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1888.670940619
Atomization energy at 298.15 K (kcal/mol): -1901.5687606051
Atomization enthalpy at 298.15 K (kcal/mol): -1912.831292137
Atomization free energy at 298.15 K (kcal/mol): -1754.9632054261