Molecule SMILES: C1OC11C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.37223, 1.52646, 1.49933
Dipole moment mu (Debye): 1.8943
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 915.4844
Zero-point vibrational energy (Hartree): 0.137308
Internal energy at 0 K (Hartree): -384.582748
Internal energy at 298.15 K (Hartree): -384.576597
Enthalpy at 298.15 K (Hartree): -384.575653
Free energy at 298.15 K (Hartree): -384.613033
Heat capacity at 298.15 K (cal/mol K): 26.187
Atomization energy at 0 K (kcal/mol): -1720.509823781
Atomization energy at 298.15 K (kcal/mol): -1731.7604326421
Atomization enthalpy at 298.15 K (kcal/mol): -1741.24334865
Atomization free energy at 298.15 K (kcal/mol): -1603.629997441