Molecule SMILES: CC(C)CC1(CC1)O
Rotational constants A, B, C (GHz): 3.50382, 1.26372, 1.07078
Dipole moment mu (Debye): 1.2295
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1210.8894
Zero-point vibrational energy (Hartree): 0.198184
Internal energy at 0 K (Hartree): -350.19868
Internal energy at 298.15 K (Hartree): -350.189108
Enthalpy at 298.15 K (Hartree): -350.188164
Free energy at 298.15 K (Hartree): -350.232794
Heat capacity at 298.15 K (cal/mol K): 36.3
Atomization energy at 0 K (kcal/mol): -2009.8328883751
Atomization energy at 298.15 K (kcal/mol): -2023.378925158
Atomization enthalpy at 298.15 K (kcal/mol): -2035.8274487
Atomization free energy at 298.15 K (kcal/mol): -1864.3700270851