Molecule SMILES: OC12C3C=CC1C=CC23
Rotational constants A, B, C (GHz): 2.4262, 2.10152, 1.76388
Dipole moment mu (Debye): 1.2805
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 868.7926
Zero-point vibrational energy (Hartree): 0.137743
Internal energy at 0 K (Hartree): -384.680858
Internal energy at 298.15 K (Hartree): -384.67417
Enthalpy at 298.15 K (Hartree): -384.673226
Free energy at 298.15 K (Hartree): -384.711277
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1782.0747317711
Atomization energy at 298.15 K (kcal/mol): -1792.988368299
Atomization enthalpy at 298.15 K (kcal/mol): -1802.471284307
Atomization free energy at 298.15 K (kcal/mol): -1665.2789916371