Molecule SMILES: C1OC2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.94401, 1.91279, 1.53628
Dipole moment mu (Debye): 1.5293
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 856.1065
Zero-point vibrational energy (Hartree): 0.138902
Internal energy at 0 K (Hartree): -384.624852
Internal energy at 298.15 K (Hartree): -384.619118
Enthalpy at 298.15 K (Hartree): -384.618174
Free energy at 298.15 K (Hartree): -384.654498
Heat capacity at 298.15 K (cal/mol K): 25.348
Atomization energy at 0 K (kcal/mol): -1746.930462717
Atomization energy at 298.15 K (kcal/mol): -1758.442742831
Atomization enthalpy at 298.15 K (kcal/mol): -1767.925658839
Atomization free energy at 298.15 K (kcal/mol): -1629.6496581261