Molecule SMILES: Cc1[nH]c(=O)c(cn1)N
Rotational constants A, B, C (GHz): 3.26384, 1.38667, 0.97997
Dipole moment mu (Debye): 1.5059
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1159.4961
Zero-point vibrational energy (Hartree): 0.126402
Internal energy at 0 K (Hartree): -434.152073
Internal energy at 298.15 K (Hartree): -434.143937
Enthalpy at 298.15 K (Hartree): -434.142993
Free energy at 298.15 K (Hartree): -434.18459
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1631.61125126
Atomization energy at 298.15 K (kcal/mol): -1640.725819485
Atomization enthalpy at 298.15 K (kcal/mol): -1649.615739488
Atomization free energy at 298.15 K (kcal/mol): -1521.893185137