Molecule SMILES: OC12C3CC(C13)C21CC1
Rotational constants A, B, C (GHz): 2.51644, 1.90641, 1.39842
Dipole moment mu (Debye): 1.3857
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 984.835
Zero-point vibrational energy (Hartree): 0.159556
Internal energy at 0 K (Hartree): -385.814935
Internal energy at 298.15 K (Hartree): -385.807454
Enthalpy at 298.15 K (Hartree): -385.80651
Free energy at 298.15 K (Hartree): -385.846306
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1865.86663605
Atomization energy at 298.15 K (kcal/mol): -1878.059763429
Atomization enthalpy at 298.15 K (kcal/mol): -1888.728671447
Atomization free energy at 298.15 K (kcal/mol): -1736.2973227121