Molecule SMILES: C1CC2(C1)C1COCC21
Rotational constants A, B, C (GHz): 3.42841, 1.27578, 1.23003
Dipole moment mu (Debye): 1.4665
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1131.7921
Zero-point vibrational energy (Hartree): 0.184569
Internal energy at 0 K (Hartree): -387.069826
Internal energy at 298.15 K (Hartree): -387.061975
Enthalpy at 298.15 K (Hartree): -387.061031
Free energy at 298.15 K (Hartree): -387.102425
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -2025.470412655
Atomization energy at 298.15 K (kcal/mol): -2039.2084671921
Atomization enthalpy at 298.15 K (kcal/mol): -2051.06336722
Atomization free energy at 298.15 K (kcal/mol): -1883.3007185971