Molecule SMILES: C1C=CC23OC4C2C1C34
Rotational constants A, B, C (GHz): 3.5282, 1.97811, 1.51081
Dipole moment mu (Debye): 2.2348
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 870.6079
Zero-point vibrational energy (Hartree): 0.137701
Internal energy at 0 K (Hartree): -384.595421
Internal energy at 298.15 K (Hartree): -384.5894
Enthalpy at 298.15 K (Hartree): -384.588456
Free energy at 298.15 K (Hartree): -384.625346
Heat capacity at 298.15 K (cal/mol K): 26.211
Atomization energy at 0 K (kcal/mol): -1728.462245338
Atomization energy at 298.15 K (kcal/mol): -1739.7944303691
Atomization enthalpy at 298.15 K (kcal/mol): -1749.277346377
Atomization free energy at 298.15 K (kcal/mol): -1611.356515758