Molecule SMILES: OC12CC3C4C(OC14)C23
Rotational constants A, B, C (GHz): 2.73729, 2.32625, 1.69659
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 828.5641
Zero-point vibrational energy (Hartree): 0.138239
Internal energy at 0 K (Hartree): -421.765354
Internal energy at 298.15 K (Hartree): -421.759313
Enthalpy at 298.15 K (Hartree): -421.758369
Free energy at 298.15 K (Hartree): -421.795308
Heat capacity at 298.15 K (cal/mol K): 26.401
Atomization energy at 0 K (kcal/mol): -1698.4208794721
Atomization energy at 298.15 K (kcal/mol): -1709.7398868141
Atomization enthalpy at 298.15 K (kcal/mol): -1719.222802822
Atomization free energy at 298.15 K (kcal/mol): -1581.0773239811