Molecule SMILES: OC12CC3(C=O)C1NC23
Rotational constants A, B, C (GHz): 3.81321, 1.3693, 1.15722
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1032.8064
Zero-point vibrational energy (Hartree): 0.123532
Internal energy at 0 K (Hartree): -437.793716
Internal energy at 298.15 K (Hartree): -437.786083
Enthalpy at 298.15 K (Hartree): -437.785139
Free energy at 298.15 K (Hartree): -437.825882
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1567.6141183861
Atomization energy at 298.15 K (kcal/mol): -1577.0449511471
Atomization enthalpy at 298.15 K (kcal/mol): -1585.93487115
Atomization free energy at 298.15 K (kcal/mol): -1458.03598677