Molecule SMILES: OC1CC1(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.66275, 1.28979, 1.09141
Dipole moment mu (Debye): 1.5439
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1159.0142
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -439.045163
Internal energy at 298.15 K (Hartree): -439.036539
Enthalpy at 298.15 K (Hartree): -439.035595
Free energy at 298.15 K (Hartree): -439.078868
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1725.0567539951
Atomization energy at 298.15 K (kcal/mol): -1735.6428308251
Atomization enthalpy at 298.15 K (kcal/mol): -1745.718742838
Atomization free energy at 298.15 K (kcal/mol): -1603.073396958