Molecule SMILES: O=C1C=CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.04553, 1.48996, 1.09817
Dipole moment mu (Debye): 4.5438
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1088.896
Zero-point vibrational energy (Hartree): 0.138533
Internal energy at 0 K (Hartree): -384.706951
Internal energy at 298.15 K (Hartree): -384.699697
Enthalpy at 298.15 K (Hartree): -384.698753
Free energy at 298.15 K (Hartree): -384.738905
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1798.4483241081
Atomization energy at 298.15 K (kcal/mol): -1809.006790542
Atomization enthalpy at 298.15 K (kcal/mol): -1818.48970655
Atomization free energy at 298.15 K (kcal/mol): -1682.615810289