Molecule SMILES: C(Cc1nnon1)C=O
Rotational constants A, B, C (GHz): 6.53301, 0.69694, 0.66369
Dipole moment mu (Debye): 1.5578
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1568.6513
Zero-point vibrational energy (Hartree): 0.099029
Internal energy at 0 K (Hartree): -469.957729
Internal energy at 298.15 K (Hartree): -469.949526
Enthalpy at 298.15 K (Hartree): -469.948582
Free energy at 298.15 K (Hartree): -469.992624
Heat capacity at 298.15 K (cal/mol K): 27.552
Atomization energy at 0 K (kcal/mol): -1373.325409315
Atomization energy at 298.15 K (kcal/mol): -1380.62020144
Atomization enthalpy at 298.15 K (kcal/mol): -1388.324129433
Atomization free energy at 298.15 K (kcal/mol): -1278.2144976941