Molecule SMILES: OC12CC3C4C1C2C34O
Rotational constants A, B, C (GHz): 3.56796, 1.49699, 1.38895
Dipole moment mu (Debye): 2.199
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 959.9694
Zero-point vibrational energy (Hartree): 0.135999
Internal energy at 0 K (Hartree): -421.766477
Internal energy at 298.15 K (Hartree): -421.759324
Enthalpy at 298.15 K (Hartree): -421.75838
Free energy at 298.15 K (Hartree): -421.797365
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1699.1255720791
Atomization energy at 298.15 K (kcal/mol): -1709.746789413
Atomization enthalpy at 298.15 K (kcal/mol): -1719.229705421
Atomization free energy at 298.15 K (kcal/mol): -1582.3681099941