Molecule SMILES: Cc1[nH]c(cn1)NC=O
Rotational constants A, B, C (GHz): 5.58519, 0.93514, 0.80505
Dipole moment mu (Debye): 6.5856
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1368.7567
Zero-point vibrational energy (Hartree): 0.125035
Internal energy at 0 K (Hartree): -434.13251
Internal energy at 298.15 K (Hartree): -434.123751
Enthalpy at 298.15 K (Hartree): -434.122807
Free energy at 298.15 K (Hartree): -434.166912
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1619.3352926931
Atomization energy at 298.15 K (kcal/mol): -1628.0589228111
Atomization enthalpy at 298.15 K (kcal/mol): -1636.948842814
Atomization free energy at 298.15 K (kcal/mol): -1510.800081035