Molecule SMILES: CC(C)C12CC1(O)CO2
Rotational constants A, B, C (GHz): 2.5198, 1.27693, 1.21506
Dipole moment mu (Debye): 1.9811
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1190.6823
Zero-point vibrational energy (Hartree): 0.180114
Internal energy at 0 K (Hartree): -424.186931
Internal energy at 298.15 K (Hartree): -424.177253
Enthalpy at 298.15 K (Hartree): -424.176309
Free energy at 298.15 K (Hartree): -424.221197
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1962.2790013371
Atomization energy at 298.15 K (kcal/mol): -1974.8699694221
Atomization enthalpy at 298.15 K (kcal/mol): -1986.72486945
Atomization free energy at 298.15 K (kcal/mol): -1820.8993411101