Molecule SMILES: CC1NC(=O)C1CC#N
Rotational constants A, B, C (GHz): 2.53738, 1.22334, 0.88365
Dipole moment mu (Debye): 7.1775
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1282.0794
Zero-point vibrational energy (Hartree): 0.135571
Internal energy at 0 K (Hartree): -418.046928
Internal energy at 298.15 K (Hartree): -418.037826
Enthalpy at 298.15 K (Hartree): -418.036882
Free energy at 298.15 K (Hartree): -418.081624
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1714.235988799
Atomization energy at 298.15 K (kcal/mol): -1723.633563583
Atomization enthalpy at 298.15 K (kcal/mol): -1733.116479591
Atomization free energy at 298.15 K (kcal/mol): -1599.50789082