Molecule SMILES: CC1CC(C)C(C)O1
Rotational constants A, B, C (GHz): 3.13979, 1.62786, 1.26655
Dipole moment mu (Debye): 1.436
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1075.3461
Zero-point vibrational energy (Hartree): 0.200077
Internal energy at 0 K (Hartree): -350.230344
Internal energy at 298.15 K (Hartree): -350.221418
Enthalpy at 298.15 K (Hartree): -350.220474
Free energy at 298.15 K (Hartree): -350.263568
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -2029.7023333511
Atomization energy at 298.15 K (kcal/mol): -2043.6537409481
Atomization enthalpy at 298.15 K (kcal/mol): -2056.10226449
Atomization free energy at 298.15 K (kcal/mol): -1883.6809890511