Molecule SMILES: C1C2OC3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.62779, 2.04768, 1.72903
Dipole moment mu (Debye): 1.3033
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 817.0529
Zero-point vibrational energy (Hartree): 0.138958
Internal energy at 0 K (Hartree): -384.614538
Internal energy at 298.15 K (Hartree): -384.608953
Enthalpy at 298.15 K (Hartree): -384.608009
Free energy at 298.15 K (Hartree): -384.643988
Heat capacity at 298.15 K (cal/mol K): 25.205
Atomization energy at 0 K (kcal/mol): -1740.458334891
Atomization energy at 298.15 K (kcal/mol): -1752.064113846
Atomization enthalpy at 298.15 K (kcal/mol): -1761.547029854
Atomization free energy at 298.15 K (kcal/mol): -1623.054538536