Molecule SMILES: Cc1nc(nn1C=O)N
Rotational constants A, B, C (GHz): 2.5499, 1.48482, 0.94457
Dipole moment mu (Debye): 3.5228
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1174.0269
Zero-point vibrational energy (Hartree): 0.113536
Internal energy at 0 K (Hartree): -450.179439
Internal energy at 298.15 K (Hartree): -450.171124
Enthalpy at 298.15 K (Hartree): -450.17018
Free energy at 298.15 K (Hartree): -450.212409
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1500.17949121
Atomization energy at 298.15 K (kcal/mol): -1508.292555071
Atomization enthalpy at 298.15 K (kcal/mol): -1516.589479069
Atomization free energy at 298.15 K (kcal/mol): -1397.123060631