Molecule SMILES: CC1CC(C)(C)C(C)O1
Rotational constants A, B, C (GHz): 2.22065, 1.37671, 1.14665
Dipole moment mu (Debye): 1.3917
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1273.4685
Zero-point vibrational energy (Hartree): 0.22767
Internal energy at 0 K (Hartree): -389.519202
Internal energy at 298.15 K (Hartree): -389.508941
Enthalpy at 298.15 K (Hartree): -389.507997
Free energy at 298.15 K (Hartree): -389.553748
Heat capacity at 298.15 K (cal/mol K): 39.877
Atomization energy at 0 K (kcal/mol): -2306.7726572111
Atomization energy at 298.15 K (kcal/mol): -2322.5526260341
Atomization enthalpy at 298.15 K (kcal/mol): -2336.779510082
Atomization free energy at 298.15 K (kcal/mol): -2139.0827996321