Molecule SMILES: CC1C2C3C(CO)C2N13
Rotational constants A, B, C (GHz): 5.25093, 0.94119, 0.92826
Dipole moment mu (Debye): 2.1565
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1339.0824
Zero-point vibrational energy (Hartree): 0.170771
Internal energy at 0 K (Hartree): -403.043028
Internal energy at 298.15 K (Hartree): -403.034627
Enthalpy at 298.15 K (Hartree): -403.033683
Free energy at 298.15 K (Hartree): -403.076055
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1860.0502551291
Atomization energy at 298.15 K (kcal/mol): -1872.5539994631
Atomization enthalpy at 298.15 K (kcal/mol): -1883.815903486
Atomization free energy at 298.15 K (kcal/mol): -1724.5265088901