Molecule SMILES: CC1(C(C1(C)C)O)C
Rotational constants A, B, C (GHz): 2.10945, 2.02076, 1.56781
Dipole moment mu (Debye): 1.2773
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1008.7927
Zero-point vibrational energy (Hartree): 0.196834
Internal energy at 0 K (Hartree): -350.199972
Internal energy at 298.15 K (Hartree): -350.189612
Enthalpy at 298.15 K (Hartree): -350.188667
Free energy at 298.15 K (Hartree): -350.234081
Heat capacity at 298.15 K (cal/mol K): 38.273
Atomization energy at 0 K (kcal/mol): -2010.643630003
Atomization energy at 298.15 K (kcal/mol): -2023.6951896941
Atomization enthalpy at 298.15 K (kcal/mol): -2036.143085727
Atomization free energy at 298.15 K (kcal/mol): -1865.177631168