Molecule SMILES: NC1CC(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.90508, 1.26314, 1.0417
Dipole moment mu (Debye): 3.8053
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1133.9008
Zero-point vibrational energy (Hartree): 0.113759
Internal energy at 0 K (Hartree): -453.988525
Internal energy at 298.15 K (Hartree): -453.980324
Enthalpy at 298.15 K (Hartree): -453.979379
Free energy at 298.15 K (Hartree): -454.021838
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1541.254347823
Atomization energy at 298.15 K (kcal/mol): -1549.439575219
Atomization enthalpy at 298.15 K (kcal/mol): -1557.735871708
Atomization free energy at 298.15 K (kcal/mol): -1438.773342997