Molecule SMILES: CCC1(CC)CC1(C)O
Rotational constants A, B, C (GHz): 1.92686, 1.36727, 1.02557
Dipole moment mu (Debye): 1.3196
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1355.4871
Zero-point vibrational energy (Hartree): 0.225998
Internal energy at 0 K (Hartree): -389.488937
Internal energy at 298.15 K (Hartree): -389.47767
Enthalpy at 298.15 K (Hartree): -389.476726
Free energy at 298.15 K (Hartree): -389.524868
Heat capacity at 298.15 K (cal/mol K): 42.368
Atomization energy at 0 K (kcal/mol): -2287.7810973261
Atomization energy at 298.15 K (kcal/mol): -2302.9297920951
Atomization enthalpy at 298.15 K (kcal/mol): -2317.156676143
Atomization free energy at 298.15 K (kcal/mol): -2120.9603397121