Molecule SMILES: CC1(CO)C2C3CC3C12
Rotational constants A, B, C (GHz): 3.64373, 1.16983, 1.07463
Dipole moment mu (Debye): 1.4163
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1207.1193
Zero-point vibrational energy (Hartree): 0.181999
Internal energy at 0 K (Hartree): -386.999429
Internal energy at 298.15 K (Hartree): -386.990648
Enthalpy at 298.15 K (Hartree): -386.989703
Free energy at 298.15 K (Hartree): -387.032505
Heat capacity at 298.15 K (cal/mol K): 34.647
Atomization energy at 0 K (kcal/mol): -1981.2956615821
Atomization energy at 298.15 K (kcal/mol): -1994.450132749
Atomization enthalpy at 298.15 K (kcal/mol): -2006.304405268
Atomization free energy at 298.15 K (kcal/mol): -1839.425289317