Molecule SMILES: CC1(C)CCC2(O)CC12
Rotational constants A, B, C (GHz): 2.69079, 1.31222, 1.24351
Dipole moment mu (Debye): 1.2124
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1177.2323
Zero-point vibrational energy (Hartree): 0.205485
Internal energy at 0 K (Hartree): -388.300162
Internal energy at 298.15 K (Hartree): -388.290975
Enthalpy at 298.15 K (Hartree): -388.290031
Free energy at 298.15 K (Hartree): -388.332956
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -2169.6657057651
Atomization energy at 298.15 K (kcal/mol): -2184.3425137661
Atomization enthalpy at 298.15 K (kcal/mol): -2197.383405804
Atomization free energy at 298.15 K (kcal/mol): -2014.2474141901