Molecule SMILES: CC1C(CO)C2CCC12
Rotational constants A, B, C (GHz): 2.37047, 1.39127, 1.10695
Dipole moment mu (Debye): 1.7484
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1218.0869
Zero-point vibrational energy (Hartree): 0.206442
Internal energy at 0 K (Hartree): -388.257121
Internal energy at 298.15 K (Hartree): -388.247906
Enthalpy at 298.15 K (Hartree): -388.246962
Free energy at 298.15 K (Hartree): -388.291048
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -2142.657090896
Atomization energy at 298.15 K (kcal/mol): -2157.3163286451
Atomization enthalpy at 298.15 K (kcal/mol): -2170.357220683
Atomization free energy at 298.15 K (kcal/mol): -1987.949767018