Molecule SMILES: OC12CC1NC(=O)CC2
Rotational constants A, B, C (GHz): 3.43153, 1.27589, 1.09141
Dipole moment mu (Debye): 3.784
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1119.4382
Zero-point vibrational energy (Hartree): 0.14882
Internal energy at 0 K (Hartree): -439.114267
Internal energy at 298.15 K (Hartree): -439.106235
Enthalpy at 298.15 K (Hartree): -439.105291
Free energy at 298.15 K (Hartree): -439.146579
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1768.420135931
Atomization energy at 298.15 K (kcal/mol): -1779.3776980891
Atomization enthalpy at 298.15 K (kcal/mol): -1789.4536101021
Atomization free energy at 298.15 K (kcal/mol): -1645.562658857