Molecule SMILES: CC1(O)CC2CCCC12
Rotational constants A, B, C (GHz): 2.82825, 1.32028, 1.18861
Dipole moment mu (Debye): 1.2264
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1180.9057
Zero-point vibrational energy (Hartree): 0.20685
Internal energy at 0 K (Hartree): -388.299788
Internal energy at 298.15 K (Hartree): -388.291062
Enthalpy at 298.15 K (Hartree): -388.290118
Free energy at 298.15 K (Hartree): -388.332819
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2169.431017399
Atomization energy at 298.15 K (kcal/mol): -2184.397107049
Atomization enthalpy at 298.15 K (kcal/mol): -2197.437999087
Atomization free energy at 298.15 K (kcal/mol): -2014.161445457