Molecule SMILES: NC1CC(=O)OC1C#N
Rotational constants A, B, C (GHz): 2.54237, 1.44281, 1.09092
Dipole moment mu (Debye): 4.6159
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1088.422
Zero-point vibrational energy (Hartree): 0.113664
Internal energy at 0 K (Hartree): -453.989125
Internal energy at 298.15 K (Hartree): -453.981056
Enthalpy at 298.15 K (Hartree): -453.980112
Free energy at 298.15 K (Hartree): -454.022056
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1541.630853223
Atomization energy at 298.15 K (kcal/mol): -1549.898911807
Atomization enthalpy at 298.15 K (kcal/mol): -1558.1958358051
Atomization free energy at 298.15 K (kcal/mol): -1438.910139959