Molecule SMILES: O=C1CC2CC=CC12
Rotational constants A, B, C (GHz): 4.17777, 1.90934, 1.52181
Dipole moment mu (Debye): 2.8948
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 836.7495
Zero-point vibrational energy (Hartree): 0.131723
Internal energy at 0 K (Hartree): -346.626141
Internal energy at 298.15 K (Hartree): -346.619638
Enthalpy at 298.15 K (Hartree): -346.618694
Free energy at 298.15 K (Hartree): -346.656982
Heat capacity at 298.15 K (cal/mol K): 25.4
Atomization energy at 0 K (kcal/mol): -1651.5873727661
Atomization energy at 298.15 K (kcal/mol): -1661.727918206
Atomization enthalpy at 298.15 K (kcal/mol): -1670.618465718
Atomization free energy at 298.15 K (kcal/mol): -1544.183559835