Molecule SMILES: CC1CCCC1(C)CO
Rotational constants A, B, C (GHz): 2.11922, 1.36423, 1.06576
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1296.6889
Zero-point vibrational energy (Hartree): 0.229078
Internal energy at 0 K (Hartree): -389.509859
Internal energy at 298.15 K (Hartree): -389.499717
Enthalpy at 298.15 K (Hartree): -389.498772
Free energy at 298.15 K (Hartree): -389.544663
Heat capacity at 298.15 K (cal/mol K): 39.266
Atomization energy at 0 K (kcal/mol): -2300.9098406241
Atomization energy at 298.15 K (kcal/mol): -2316.7644830181
Atomization enthalpy at 298.15 K (kcal/mol): -2330.990739557
Atomization free energy at 298.15 K (kcal/mol): -2133.3818803671