Molecule SMILES: Cc1cn(nn1)C(=O)N
Rotational constants A, B, C (GHz): 4.56573, 1.1032, 0.89344
Dipole moment mu (Debye): 0.5445
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1242.8877
Zero-point vibrational energy (Hartree): 0.113112
Internal energy at 0 K (Hartree): -450.175196
Internal energy at 298.15 K (Hartree): -450.16668
Enthalpy at 298.15 K (Hartree): -450.165736
Free energy at 298.15 K (Hartree): -450.209141
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1497.516970523
Atomization energy at 298.15 K (kcal/mol): -1505.503905075
Atomization enthalpy at 298.15 K (kcal/mol): -1513.800829073
Atomization free energy at 298.15 K (kcal/mol): -1395.072361219