Molecule SMILES: CC1(O)C2CCCCC12
Rotational constants A, B, C (GHz): 2.7354, 1.27395, 1.17436
Dipole moment mu (Debye): 1.3718
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1203.8523
Zero-point vibrational energy (Hartree): 0.207116
Internal energy at 0 K (Hartree): -388.296186
Internal energy at 298.15 K (Hartree): -388.287229
Enthalpy at 298.15 K (Hartree): -388.286285
Free energy at 298.15 K (Hartree): -388.329095
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -2167.170729981
Atomization energy at 298.15 K (kcal/mol): -2181.9918650521
Atomization enthalpy at 298.15 K (kcal/mol): -2195.03275709
Atomization free energy at 298.15 K (kcal/mol): -2011.824601941