Molecule SMILES: C1OC11C2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.15579, 1.35188, 1.2397
Dipole moment mu (Debye): 1.7522
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1007.9845
Zero-point vibrational energy (Hartree): 0.137122
Internal energy at 0 K (Hartree): -384.601918
Internal energy at 298.15 K (Hartree): -384.595508
Enthalpy at 298.15 K (Hartree): -384.594564
Free energy at 298.15 K (Hartree): -384.632394
Heat capacity at 298.15 K (cal/mol K): 27.031
Atomization energy at 0 K (kcal/mol): -1732.5391713111
Atomization energy at 298.15 K (kcal/mol): -1743.6272553411
Atomization enthalpy at 298.15 K (kcal/mol): -1753.110171349
Atomization free energy at 298.15 K (kcal/mol): -1615.77919919