Molecule SMILES: CC1CCC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.57657, 1.24969, 1.08752
Dipole moment mu (Debye): 1.5889
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1260.6853
Zero-point vibrational energy (Hartree): 0.204892
Internal energy at 0 K (Hartree): -388.264081
Internal energy at 298.15 K (Hartree): -388.254548
Enthalpy at 298.15 K (Hartree): -388.253604
Free energy at 298.15 K (Hartree): -388.298271
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -2147.024553536
Atomization energy at 298.15 K (kcal/mol): -2161.4842434231
Atomization enthalpy at 298.15 K (kcal/mol): -2174.525135461
Atomization free energy at 298.15 K (kcal/mol): -1992.4822645251