Molecule SMILES: CCC1CC1(CC)CO
Rotational constants A, B, C (GHz): 1.93983, 1.11272, 0.81076
Dipole moment mu (Debye): 1.4481
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1572.4296
Zero-point vibrational energy (Hartree): 0.226999
Internal energy at 0 K (Hartree): -389.482585
Internal energy at 298.15 K (Hartree): -389.471262
Enthalpy at 298.15 K (Hartree): -389.470318
Free energy at 298.15 K (Hartree): -389.519395
Heat capacity at 298.15 K (cal/mol K): 41.239
Atomization energy at 0 K (kcal/mol): -2283.795160158
Atomization energy at 298.15 K (kcal/mol): -2298.9087144231
Atomization enthalpy at 298.15 K (kcal/mol): -2313.135598471
Atomization free energy at 298.15 K (kcal/mol): -2117.525982955