Molecule SMILES: O=CC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.31693, 1.49549, 1.23846
Dipole moment mu (Debye): 2.9434
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1043.6556
Zero-point vibrational energy (Hartree): 0.161036
Internal energy at 0 K (Hartree): -385.888371
Internal energy at 298.15 K (Hartree): -385.881038
Enthalpy at 298.15 K (Hartree): -385.880094
Free energy at 298.15 K (Hartree): -385.920079
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1911.9483869741
Atomization energy at 298.15 K (kcal/mol): -1924.234385685
Atomization enthalpy at 298.15 K (kcal/mol): -1934.903293703
Atomization free energy at 298.15 K (kcal/mol): -1782.5905441691