Molecule SMILES: CC1CC1(C)CO
Rotational constants A, B, C (GHz): 4.84348, 1.70169, 1.54551
Dipole moment mu (Debye): 1.3572
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 885.5736
Zero-point vibrational energy (Hartree): 0.170089
Internal energy at 0 K (Hartree): -310.907666
Internal energy at 298.15 K (Hartree): -310.899076
Enthalpy at 298.15 K (Hartree): -310.898131
Free energy at 298.15 K (Hartree): -310.939975
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1731.409655111
Atomization energy at 298.15 K (kcal/mol): -1742.905619991
Atomization enthalpy at 298.15 K (kcal/mol): -1753.575155518
Atomization free energy at 298.15 K (kcal/mol): -1607.312220253