Molecule SMILES: c1coc(=O)n1CC#N
Rotational constants A, B, C (GHz): 3.2768, 1.2402, 0.97713
Dipole moment mu (Debye): 3.8754
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1127.7174
Zero-point vibrational energy (Hartree): 0.090018
Internal energy at 0 K (Hartree): -452.798536
Internal energy at 298.15 K (Hartree): -452.790935
Enthalpy at 298.15 K (Hartree): -452.789991
Free energy at 298.15 K (Hartree): -452.831862
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1422.3771603361
Atomization energy at 298.15 K (kcal/mol): -1429.161787644
Atomization enthalpy at 298.15 K (kcal/mol): -1436.272719632
Atomization free energy at 298.15 K (kcal/mol): -1333.2752748991