Molecule SMILES: C1C2C3C4=CCOC13C24
Rotational constants A, B, C (GHz): 2.6519, 1.53862, 1.081
Dipole moment mu (Debye): 2.5599
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1116.7353
Zero-point vibrational energy (Hartree): 0.13515
Internal energy at 0 K (Hartree): -384.673231
Internal energy at 298.15 K (Hartree): -384.66531
Enthalpy at 298.15 K (Hartree): -384.664366
Free energy at 298.15 K (Hartree): -384.706041
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1777.2887206281
Atomization energy at 298.15 K (kcal/mol): -1787.4286385591
Atomization enthalpy at 298.15 K (kcal/mol): -1796.911554567
Atomization free energy at 298.15 K (kcal/mol): -1661.9933545131