Molecule SMILES: Cc1[nH]c(cn1)C(=O)N
Rotational constants A, B, C (GHz): 4.17318, 1.06054, 0.85925
Dipole moment mu (Debye): 5.5036
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1297.9136
Zero-point vibrational energy (Hartree): 0.125902
Internal energy at 0 K (Hartree): -434.150003
Internal energy at 298.15 K (Hartree): -434.141448
Enthalpy at 298.15 K (Hartree): -434.140504
Free energy at 298.15 K (Hartree): -434.183873
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1630.3123076301
Atomization energy at 298.15 K (kcal/mol): -1639.1639495841
Atomization enthalpy at 298.15 K (kcal/mol): -1648.053869587
Atomization free energy at 298.15 K (kcal/mol): -1521.443261184