Molecule SMILES: CCC12CC1C1CC21O
Rotational constants A, B, C (GHz): 2.38681, 1.66603, 1.21717
Dipole moment mu (Debye): 1.1255
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1113.8142
Zero-point vibrational energy (Hartree): 0.181362
Internal energy at 0 K (Hartree): -387.01854
Internal energy at 298.15 K (Hartree): -387.009712
Enthalpy at 298.15 K (Hartree): -387.008768
Free energy at 298.15 K (Hartree): -387.051469
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1993.287986081
Atomization energy at 298.15 K (kcal/mol): -2006.4129643251
Atomization enthalpy at 298.15 K (kcal/mol): -2018.267864353
Atomization free energy at 298.15 K (kcal/mol): -1851.3253699931