Molecule SMILES: CC1C2C(CO)N2C1C
Rotational constants A, B, C (GHz): 2.18904, 1.33687, 1.24967
Dipole moment mu (Debye): 2.3272
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1189.7969
Zero-point vibrational energy (Hartree): 0.193639
Internal energy at 0 K (Hartree): -404.290915
Internal energy at 298.15 K (Hartree): -404.281115
Enthalpy at 298.15 K (Hartree): -404.280171
Free energy at 298.15 K (Hartree): -404.325256
Heat capacity at 298.15 K (cal/mol K): 36.66
Atomization energy at 0 K (kcal/mol): -2015.2589586981
Atomization energy at 298.15 K (kcal/mol): -2028.6619234291
Atomization enthalpy at 298.15 K (kcal/mol): -2041.109819462
Atomization free energy at 298.15 K (kcal/mol): -1867.1887975131