Molecule SMILES: NC(C#N)C1NC2CC12
Rotational constants A, B, C (GHz): 2.99737, 1.20483, 0.97062
Dipole moment mu (Debye): 4.8464
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1220.1457
Zero-point vibrational energy (Hartree): 0.149237
Internal energy at 0 K (Hartree): -398.079173
Internal energy at 298.15 K (Hartree): -398.070755
Enthalpy at 298.15 K (Hartree): -398.069811
Free energy at 298.15 K (Hartree): -398.112518
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1722.199078009
Atomization energy at 298.15 K (kcal/mol): -1732.914421693
Atomization enthalpy at 298.15 K (kcal/mol): -1742.990333706
Atomization free energy at 298.15 K (kcal/mol): -1599.885651238