Molecule SMILES: NC(=O)OC1CC1C#N
Rotational constants A, B, C (GHz): 2.57085, 1.21995, 1.00843
Dipole moment mu (Debye): 2.9071
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1191.1397
Zero-point vibrational energy (Hartree): 0.112133
Internal energy at 0 K (Hartree): -453.985624
Internal energy at 298.15 K (Hartree): -453.976853
Enthalpy at 298.15 K (Hartree): -453.975909
Free energy at 298.15 K (Hartree): -454.02048
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1539.433944214
Atomization energy at 298.15 K (kcal/mol): -1547.26149148
Atomization enthalpy at 298.15 K (kcal/mol): -1555.558415478
Atomization free energy at 298.15 K (kcal/mol): -1437.921185775