Molecule SMILES: O=CC1=CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.83892, 1.19649, 1.06731
Dipole moment mu (Debye): 3.5442
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1163.6916
Zero-point vibrational energy (Hartree): 0.161666
Internal energy at 0 K (Hartree): -385.908082
Internal energy at 298.15 K (Hartree): -385.900772
Enthalpy at 298.15 K (Hartree): -385.899827
Free energy at 298.15 K (Hartree): -385.939818
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1924.317216873
Atomization energy at 298.15 K (kcal/mol): -1936.6176482911
Atomization enthalpy at 298.15 K (kcal/mol): -1947.2859288
Atomization free energy at 298.15 K (kcal/mol): -1794.97694432