Molecule SMILES: Cc1nc(=O)c(co1)N
Rotational constants A, B, C (GHz): 3.34353, 1.40345, 0.99563
Dipole moment mu (Debye): 4.4596
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1132.2611
Zero-point vibrational energy (Hartree): 0.113045
Internal energy at 0 K (Hartree): -454.005091
Internal energy at 298.15 K (Hartree): -453.996927
Enthalpy at 298.15 K (Hartree): -453.995983
Free energy at 298.15 K (Hartree): -454.038007
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1551.649661917
Atomization energy at 298.15 K (kcal/mol): -1559.858107146
Atomization enthalpy at 298.15 K (kcal/mol): -1568.155031144
Atomization free energy at 298.15 K (kcal/mol): -1448.919536018