Molecule SMILES: C1C2OC3C2CC=CC13
Rotational constants A, B, C (GHz): 3.09335, 1.85637, 1.56677
Dipole moment mu (Debye): 1.7054
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 911.6835
Zero-point vibrational energy (Hartree): 0.163565
Internal energy at 0 K (Hartree): -385.883025
Internal energy at 298.15 K (Hartree): -385.876749
Enthalpy at 298.15 K (Hartree): -385.875805
Free energy at 298.15 K (Hartree): -385.913305
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1908.59372386
Atomization energy at 298.15 K (kcal/mol): -1921.542999584
Atomization enthalpy at 298.15 K (kcal/mol): -1932.211907602
Atomization free energy at 298.15 K (kcal/mol): -1778.339798203