Molecule SMILES: OC12C3CC4C(CC14)C23
Rotational constants A, B, C (GHz): 2.62271, 2.18193, 1.66133
Dipole moment mu (Debye): 1.3703
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 884.3721
Zero-point vibrational energy (Hartree): 0.162725
Internal energy at 0 K (Hartree): -385.873099
Internal energy at 298.15 K (Hartree): -385.866736
Enthalpy at 298.15 K (Hartree): -385.865792
Free energy at 298.15 K (Hartree): -385.903268
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1902.3650695261
Atomization energy at 298.15 K (kcal/mol): -1915.2597519671
Atomization enthalpy at 298.15 K (kcal/mol): -1925.928659985
Atomization free energy at 298.15 K (kcal/mol): -1772.0414903701