Molecule SMILES: O=C1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.66288, 2.24439, 1.77113
Dipole moment mu (Debye): 3.6154
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 771.9165
Zero-point vibrational energy (Hartree): 0.133552
Internal energy at 0 K (Hartree): -346.621279
Internal energy at 298.15 K (Hartree): -346.61528
Enthalpy at 298.15 K (Hartree): -346.614336
Free energy at 298.15 K (Hartree): -346.651148
Heat capacity at 298.15 K (cal/mol K): 24.501
Atomization energy at 0 K (kcal/mol): -1648.5364240081
Atomization energy at 298.15 K (kcal/mol): -1658.993233984
Atomization enthalpy at 298.15 K (kcal/mol): -1667.883781496
Atomization free energy at 298.15 K (kcal/mol): -1540.522672329