Molecule SMILES: Cc1nc(=O)nnn1C
Rotational constants A, B, C (GHz): 3.08807, 1.51317, 1.04686
Dipole moment mu (Debye): 7.6055
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1092.9951
Zero-point vibrational energy (Hartree): 0.111796
Internal energy at 0 K (Hartree): -450.124426
Internal energy at 298.15 K (Hartree): -450.11613
Enthalpy at 298.15 K (Hartree): -450.115186
Free energy at 298.15 K (Hartree): -450.15774
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1465.658338593
Atomization energy at 298.15 K (kcal/mol): -1473.783325125
Atomization enthalpy at 298.15 K (kcal/mol): -1482.080249123
Atomization free energy at 298.15 K (kcal/mol): -1362.81777111