Molecule SMILES: CCc1coc(n1)C
Rotational constants A, B, C (GHz): 6.47743, 1.22691, 1.05163
Dipole moment mu (Debye): 0.9482
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1138.0814
Zero-point vibrational energy (Hartree): 0.14212
Internal energy at 0 K (Hartree): -363.915417
Internal energy at 298.15 K (Hartree): -363.907234
Enthalpy at 298.15 K (Hartree): -363.906289
Free energy at 298.15 K (Hartree): -363.948596
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1684.163874992
Atomization energy at 298.15 K (kcal/mol): -1694.1381305471
Atomization enthalpy at 298.15 K (kcal/mol): -1703.621046555
Atomization free energy at 298.15 K (kcal/mol): -1571.2335902981