Molecule SMILES: OC12C3C4C3C1CCC24
Rotational constants A, B, C (GHz): 2.40809, 2.12129, 1.75175
Dipole moment mu (Debye): 1.2402
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 892.9523
Zero-point vibrational energy (Hartree): 0.16135
Internal energy at 0 K (Hartree): -385.851158
Internal energy at 298.15 K (Hartree): -385.844143
Enthalpy at 298.15 K (Hartree): -385.843199
Free energy at 298.15 K (Hartree): -385.882205
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1888.596894557
Atomization energy at 298.15 K (kcal/mol): -1901.0824411301
Atomization enthalpy at 298.15 K (kcal/mol): -1911.751349148
Atomization free energy at 298.15 K (kcal/mol): -1758.8242683031