Molecule SMILES: c1cn(nn1)CC(=O)N
Rotational constants A, B, C (GHz): 4.41833, 1.06028, 0.94381
Dipole moment mu (Debye): 1.6414
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1197.9731
Zero-point vibrational energy (Hartree): 0.114475
Internal energy at 0 K (Hartree): -450.155981
Internal energy at 298.15 K (Hartree): -450.148069
Enthalpy at 298.15 K (Hartree): -450.147125
Free energy at 298.15 K (Hartree): -450.189789
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1485.459385088
Atomization energy at 298.15 K (kcal/mol): -1493.825335076
Atomization enthalpy at 298.15 K (kcal/mol): -1502.122259074
Atomization free energy at 298.15 K (kcal/mol): -1382.928807051