Molecule SMILES: CC(C)CC1(C)CO1
Rotational constants A, B, C (GHz): 3.47299, 1.22638, 1.17732
Dipole moment mu (Debye): 1.7324
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1182.9021
Zero-point vibrational energy (Hartree): 0.197856
Internal energy at 0 K (Hartree): -350.200285
Internal energy at 298.15 K (Hartree): -350.190619
Enthalpy at 298.15 K (Hartree): -350.189675
Free energy at 298.15 K (Hartree): -350.2345
Heat capacity at 298.15 K (cal/mol K): 35.873
Atomization energy at 0 K (kcal/mol): -2010.8400403201
Atomization energy at 298.15 K (kcal/mol): -2024.3270912571
Atomization enthalpy at 298.15 K (kcal/mol): -2036.775614799
Atomization free energy at 298.15 K (kcal/mol): -1865.4405574391