Molecule SMILES: O=C1C2C3CC4C3C2C14
Rotational constants A, B, C (GHz): 3.17904, 1.85858, 1.7739
Dipole moment mu (Debye): 3.2223
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 846.5461
Zero-point vibrational energy (Hartree): 0.13846
Internal energy at 0 K (Hartree): -384.63888
Internal energy at 298.15 K (Hartree): -384.632889
Enthalpy at 298.15 K (Hartree): -384.631944
Free energy at 298.15 K (Hartree): -384.669059
Heat capacity at 298.15 K (cal/mol K): 25.58
Atomization energy at 0 K (kcal/mol): -1755.733158969
Atomization energy at 298.15 K (kcal/mol): -1767.08416927
Atomization enthalpy at 298.15 K (kcal/mol): -1776.566457769
Atomization free energy at 298.15 K (kcal/mol): -1638.786816675