Molecule SMILES: CC12C3OC4C(CC14)C23
Rotational constants A, B, C (GHz): 2.68305, 2.15892, 1.67013
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0973
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 890.8461
Zero-point vibrational energy (Hartree): 0.162323
Internal energy at 0 K (Hartree): -385.874546
Internal energy at 298.15 K (Hartree): -385.868089
Enthalpy at 298.15 K (Hartree): -385.867145
Free energy at 298.15 K (Hartree): -385.904951
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1903.2730750491
Atomization energy at 298.15 K (kcal/mol): -1916.108771644
Atomization enthalpy at 298.15 K (kcal/mol): -1926.777679662
Atomization free energy at 298.15 K (kcal/mol): -1773.097588017