Molecule SMILES: CC1CC2CCC2CO1
Rotational constants A, B, C (GHz): 2.96047, 1.33582, 1.0772
Dipole moment mu (Debye): 1.1848
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1224.7378
Zero-point vibrational energy (Hartree): 0.208147
Internal energy at 0 K (Hartree): -388.296411
Internal energy at 298.15 K (Hartree): -388.288117
Enthalpy at 298.15 K (Hartree): -388.287173
Free energy at 298.15 K (Hartree): -388.328945
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -2167.311919506
Atomization energy at 298.15 K (kcal/mol): -2182.5490930441
Atomization enthalpy at 298.15 K (kcal/mol): -2195.589985082
Atomization free energy at 298.15 K (kcal/mol): -2011.730475591