Molecule SMILES: C1OC2C3C4C=CC3C124
Rotational constants A, B, C (GHz): 4.17962, 1.58574, 1.507
Dipole moment mu (Debye): 1.7229
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 907.2371
Zero-point vibrational energy (Hartree): 0.137146
Internal energy at 0 K (Hartree): -384.544424
Internal energy at 298.15 K (Hartree): -384.538307
Enthalpy at 298.15 K (Hartree): -384.537363
Free energy at 298.15 K (Hartree): -384.57446
Heat capacity at 298.15 K (cal/mol K): 26.459
Atomization energy at 0 K (kcal/mol): -1696.461168865
Atomization energy at 298.15 K (kcal/mol): -1707.733113032
Atomization enthalpy at 298.15 K (kcal/mol): -1717.21602904
Atomization free energy at 298.15 K (kcal/mol): -1579.425092784