Molecule SMILES: C1C2COC3C4CC23C14
Rotational constants A, B, C (GHz): 2.33298, 1.73532, 1.57037
Dipole moment mu (Debye): 1.1822
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 988.623
Zero-point vibrational energy (Hartree): 0.160991
Internal energy at 0 K (Hartree): -385.869495
Internal energy at 298.15 K (Hartree): -385.86188
Enthalpy at 298.15 K (Hartree): -385.860936
Free energy at 298.15 K (Hartree): -385.901571
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1900.10352709
Atomization energy at 298.15 K (kcal/mol): -1912.212568263
Atomization enthalpy at 298.15 K (kcal/mol): -1922.881476281
Atomization free energy at 298.15 K (kcal/mol): -1770.976607597