Molecule SMILES: CCC12C3OC1C(C)C23
Rotational constants A, B, C (GHz): 2.57606, 1.40904, 1.16655
Dipole moment mu (Debye): 1.9109
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1182.708
Zero-point vibrational energy (Hartree): 0.181875
Internal energy at 0 K (Hartree): -387.030776
Internal energy at 298.15 K (Hartree): -387.022093
Enthalpy at 298.15 K (Hartree): -387.021148
Free energy at 298.15 K (Hartree): -387.064108
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -2000.9661862051
Atomization energy at 298.15 K (kcal/mol): -2014.182153254
Atomization enthalpy at 298.15 K (kcal/mol): -2026.036425773
Atomization free energy at 298.15 K (kcal/mol): -1859.256456244