Molecule SMILES: O=CC1=CC2CC1C2
Rotational constants A, B, C (GHz): 4.81523, 1.58272, 1.4548
Dipole moment mu (Debye): 3.5491
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 888.7978
Zero-point vibrational energy (Hartree): 0.132231
Internal energy at 0 K (Hartree): -346.58741
Internal energy at 298.15 K (Hartree): -346.581048
Enthalpy at 298.15 K (Hartree): -346.580104
Free energy at 298.15 K (Hartree): -346.618024
Heat capacity at 298.15 K (cal/mol K): 24.935
Atomization energy at 0 K (kcal/mol): -1627.283321687
Atomization energy at 298.15 K (kcal/mol): -1637.512345896
Atomization enthalpy at 298.15 K (kcal/mol): -1646.402893408
Atomization free energy at 298.15 K (kcal/mol): -1519.737064213