Molecule SMILES: Cc1c(nnn1C=O)N
Rotational constants A, B, C (GHz): 3.32475, 1.30798, 0.94579
Dipole moment mu (Debye): 5.9065
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1167.2585
Zero-point vibrational energy (Hartree): 0.112485
Internal energy at 0 K (Hartree): -450.138789
Internal energy at 298.15 K (Hartree): -450.130184
Enthalpy at 298.15 K (Hartree): -450.12924
Free energy at 298.15 K (Hartree): -450.172155
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1474.67125036
Atomization energy at 298.15 K (kcal/mol): -1482.602336611
Atomization enthalpy at 298.15 K (kcal/mol): -1490.899260609
Atomization free energy at 298.15 K (kcal/mol): -1371.863313345