Molecule SMILES: Cc1cn(c(n1)N)C=O
Rotational constants A, B, C (GHz): 2.62612, 1.39488, 0.9182
Dipole moment mu (Debye): 2.3166
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1222.7125
Zero-point vibrational energy (Hartree): 0.125104
Internal energy at 0 K (Hartree): -434.133381
Internal energy at 298.15 K (Hartree): -434.124843
Enthalpy at 298.15 K (Hartree): -434.123899
Free energy at 298.15 K (Hartree): -434.166515
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1619.881853032
Atomization energy at 298.15 K (kcal/mol): -1628.744162639
Atomization enthalpy at 298.15 K (kcal/mol): -1637.634082642
Atomization free energy at 298.15 K (kcal/mol): -1510.550959962