Molecule SMILES: Cc1cn[nH]c(=O)c1C
Rotational constants A, B, C (GHz): 2.28226, 1.83849, 1.03121
Dipole moment mu (Debye): 3.3463
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1122.3102
Zero-point vibrational energy (Hartree): 0.136557
Internal energy at 0 K (Hartree): -418.065927
Internal energy at 298.15 K (Hartree): -418.057249
Enthalpy at 298.15 K (Hartree): -418.056305
Free energy at 298.15 K (Hartree): -418.100065
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1726.1580322901
Atomization energy at 298.15 K (kcal/mol): -1735.8216708901
Atomization enthalpy at 298.15 K (kcal/mol): -1745.3045868981
Atomization free energy at 298.15 K (kcal/mol): -1611.079784289