Molecule SMILES: CCCC1CC(C)CO1
Rotational constants A, B, C (GHz): 4.61881, 0.71217, 0.66194
Dipole moment mu (Debye): 1.5244
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1842.3835
Zero-point vibrational energy (Hartree): 0.228862
Internal energy at 0 K (Hartree): -389.51537
Internal energy at 298.15 K (Hartree): -389.504971
Enthalpy at 298.15 K (Hartree): -389.504027
Free energy at 298.15 K (Hartree): -389.551712
Heat capacity at 298.15 K (cal/mol K): 38.098
Atomization energy at 0 K (kcal/mol): -2304.3680427231
Atomization energy at 298.15 K (kcal/mol): -2320.0614153041
Atomization enthalpy at 298.15 K (kcal/mol): -2334.288299352
Atomization free energy at 298.15 K (kcal/mol): -2137.8051913081