Molecule SMILES: CC1NC(=O)CC1C#N
Rotational constants A, B, C (GHz): 3.09669, 1.21022, 0.96432
Dipole moment mu (Debye): 3.0342
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1194.8734
Zero-point vibrational energy (Hartree): 0.137219
Internal energy at 0 K (Hartree): -418.075452
Internal energy at 298.15 K (Hartree): -418.067003
Enthalpy at 298.15 K (Hartree): -418.066059
Free energy at 298.15 K (Hartree): -418.108748
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1732.135055515
Atomization energy at 298.15 K (kcal/mol): -1741.942393676
Atomization enthalpy at 298.15 K (kcal/mol): -1751.425309684
Atomization free energy at 298.15 K (kcal/mol): -1616.528444936