Molecule SMILES: NC(=O)CC1CC1C#N
Rotational constants A, B, C (GHz): 3.31874, 0.89804, 0.76232
Dipole moment mu (Debye): 2.1004
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1447.8104
Zero-point vibrational energy (Hartree): 0.135413
Internal energy at 0 K (Hartree): -418.048206
Internal energy at 298.15 K (Hartree): -418.038727
Enthalpy at 298.15 K (Hartree): -418.037783
Free energy at 298.15 K (Hartree): -418.084152
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1715.037945301
Atomization energy at 298.15 K (kcal/mol): -1724.198949192
Atomization enthalpy at 298.15 K (kcal/mol): -1733.6818652
Atomization free energy at 298.15 K (kcal/mol): -1601.094233572