Molecule SMILES: O=CC12C3CC1C(=O)N23
Rotational constants A, B, C (GHz): 2.88932, 1.50306, 1.2825
Dipole moment mu (Debye): 3.9971
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 984.4244
Zero-point vibrational energy (Hartree): 0.100522
Internal energy at 0 K (Hartree): -436.647728
Internal energy at 298.15 K (Hartree): -436.64061
Enthalpy at 298.15 K (Hartree): -436.639666
Free energy at 298.15 K (Hartree): -436.679802
Heat capacity at 298.15 K (cal/mol K): 26.444
Atomization energy at 0 K (kcal/mol): -1476.3479544081
Atomization energy at 298.15 K (kcal/mol): -1484.3248488161
Atomization enthalpy at 298.15 K (kcal/mol): -1492.028776809
Atomization free energy at 298.15 K (kcal/mol): -1380.0830537361