Molecule SMILES: NC1CC1(OC=O)C#N
Rotational constants A, B, C (GHz): 1.90658, 1.46016, 0.96094
Dipole moment mu (Debye): 3.4351
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1207.912
Zero-point vibrational energy (Hartree): 0.110925
Internal energy at 0 K (Hartree): -453.945442
Internal energy at 298.15 K (Hartree): -453.936382
Enthalpy at 298.15 K (Hartree): -453.935437
Free energy at 298.15 K (Hartree): -453.979772
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1514.2193775761
Atomization energy at 298.15 K (kcal/mol): -1521.865574741
Atomization enthalpy at 298.15 K (kcal/mol): -1530.16187123
Atomization free energy at 298.15 K (kcal/mol): -1412.376549403