Molecule SMILES: NC1(C#N)C2NCC12O
Rotational constants A, B, C (GHz): 2.69406, 1.55086, 1.22779
Dipole moment mu (Debye): 3.5837
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1024.7129
Zero-point vibrational energy (Hartree): 0.124209
Internal energy at 0 K (Hartree): -434.008932
Internal energy at 298.15 K (Hartree): -434.000298
Enthalpy at 298.15 K (Hartree): -433.999354
Free energy at 298.15 K (Hartree): -434.041801
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1541.788985491
Atomization energy at 298.15 K (kcal/mol): -1550.591054234
Atomization enthalpy at 298.15 K (kcal/mol): -1559.480974237
Atomization free energy at 298.15 K (kcal/mol): -1432.291802536