Molecule SMILES: NC1(CCNC1=O)C#N
Rotational constants A, B, C (GHz): 2.04627, 1.66164, 1.42981
Dipole moment mu (Debye): 5.4882
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1008.6071
Zero-point vibrational energy (Hartree): 0.126121
Internal energy at 0 K (Hartree): -434.1152
Internal energy at 298.15 K (Hartree): -434.106676
Enthalpy at 298.15 K (Hartree): -434.105732
Free energy at 298.15 K (Hartree): -434.14833
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1608.473111903
Atomization energy at 298.15 K (kcal/mol): -1617.344206636
Atomization enthalpy at 298.15 K (kcal/mol): -1626.234126639
Atomization free energy at 298.15 K (kcal/mol): -1499.139708797