Molecule SMILES: Cc1cn[nH]c1NC
Rotational constants A, B, C (GHz): 3.18485, 1.88472, 1.20766
Dipole moment mu (Debye): 3.7333
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 995.9116
Zero-point vibrational energy (Hartree): 0.143514
Internal energy at 0 K (Hartree): -360.059695
Internal energy at 298.15 K (Hartree): -360.051236
Enthalpy at 298.15 K (Hartree): -360.050291
Free energy at 298.15 K (Hartree): -360.093054
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1613.824508655
Atomization energy at 298.15 K (kcal/mol): -1623.6249442171
Atomization enthalpy at 298.15 K (kcal/mol): -1633.107860225
Atomization free energy at 298.15 K (kcal/mol): -1500.646985415