Molecule SMILES: O=CC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.48958, 1.42987, 1.25316
Dipole moment mu (Debye): 3.6081
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 960.3548
Zero-point vibrational energy (Hartree): 0.131672
Internal energy at 0 K (Hartree): -346.61975
Internal energy at 298.15 K (Hartree): -346.613011
Enthalpy at 298.15 K (Hartree): -346.612067
Free energy at 298.15 K (Hartree): -346.650706
Heat capacity at 298.15 K (cal/mol K): 25.956
Atomization energy at 0 K (kcal/mol): -1647.576962747
Atomization energy at 298.15 K (kcal/mol): -1657.569416063
Atomization enthalpy at 298.15 K (kcal/mol): -1666.459963575
Atomization free energy at 298.15 K (kcal/mol): -1540.2453133511