Molecule SMILES: OC1CC(CNC=O)C1
Rotational constants A, B, C (GHz): 5.40009, 0.65413, 0.62274
Dipole moment mu (Debye): 2.9117
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1766.2429
Zero-point vibrational energy (Hartree): 0.170654
Internal energy at 0 K (Hartree): -440.296996
Internal energy at 298.15 K (Hartree): -440.287352
Enthalpy at 298.15 K (Hartree): -440.286408
Free energy at 298.15 K (Hartree): -440.333593
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -1882.741608078
Atomization energy at 298.15 K (kcal/mol): -1894.4647312161
Atomization enthalpy at 298.15 K (kcal/mol): -1905.726635239
Atomization free energy at 298.15 K (kcal/mol): -1749.202045297