Molecule SMILES: CC1CC(C)(C)C1(C)O
Rotational constants A, B, C (GHz): 2.05567, 1.39144, 1.27999
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1236.4688
Zero-point vibrational energy (Hartree): 0.225791
Internal energy at 0 K (Hartree): -389.498198
Internal energy at 298.15 K (Hartree): -389.487315
Enthalpy at 298.15 K (Hartree): -389.486371
Free energy at 298.15 K (Hartree): -389.53263
Heat capacity at 298.15 K (cal/mol K): 42.406
Atomization energy at 0 K (kcal/mol): -2293.5924581751
Atomization energy at 298.15 K (kcal/mol): -2308.9821164001
Atomization enthalpy at 298.15 K (kcal/mol): -2323.209000448
Atomization free energy at 298.15 K (kcal/mol): -2125.8310645701