Molecule SMILES: O=CC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.72812, 1.49629, 1.47345
Dipole moment mu (Debye): 2.8804
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1013.1775
Zero-point vibrational energy (Hartree): 0.160477
Internal energy at 0 K (Hartree): -385.862207
Internal energy at 298.15 K (Hartree): -385.854752
Enthalpy at 298.15 K (Hartree): -385.853808
Free energy at 298.15 K (Hartree): -385.894404
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1895.5302414981
Atomization energy at 298.15 K (kcal/mol): -1907.7396841111
Atomization enthalpy at 298.15 K (kcal/mol): -1918.408592129
Atomization free energy at 298.15 K (kcal/mol): -1766.4792505941