Molecule SMILES: OC12C3C1C1=CC3C2C1
Rotational constants A, B, C (GHz): 3.36929, 1.92544, 1.7271
Dipole moment mu (Debye): 0.7913
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1174
Electronic spatial extent r2 (Bohr^2): 835.9422
Zero-point vibrational energy (Hartree): 0.13624
Internal energy at 0 K (Hartree): -384.533327
Internal energy at 298.15 K (Hartree): -384.526791
Enthalpy at 298.15 K (Hartree): -384.525847
Free energy at 298.15 K (Hartree): -384.563606
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1689.497701492
Atomization energy at 298.15 K (kcal/mol): -1700.506719388
Atomization enthalpy at 298.15 K (kcal/mol): -1709.989635396
Atomization free energy at 298.15 K (kcal/mol): -1572.614110098