Molecule SMILES: CCC12OC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.9021, 1.44249, 1.32739
Dipole moment mu (Debye): 1.082
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1031.7597
Zero-point vibrational energy (Hartree): 0.160099
Internal energy at 0 K (Hartree): -385.839319
Internal energy at 298.15 K (Hartree): -385.832068
Enthalpy at 298.15 K (Hartree): -385.831124
Free energy at 298.15 K (Hartree): -385.870997
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1881.167815506
Atomization energy at 298.15 K (kcal/mol): -1893.505269955
Atomization enthalpy at 298.15 K (kcal/mol): -1904.174177973
Atomization free energy at 298.15 K (kcal/mol): -1751.791147431