Molecule SMILES: C(C#N)c1noc(=O)o1
Rotational constants A, B, C (GHz): 6.55315, 0.92038, 0.81106
Dipole moment mu (Debye): 3.536
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.3069
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1258.7626
Zero-point vibrational energy (Hartree): 0.065306
Internal energy at 0 K (Hartree): -488.704517
Internal energy at 298.15 K (Hartree): -488.697193
Enthalpy at 298.15 K (Hartree): -488.696249
Free energy at 298.15 K (Hartree): -488.737421
Heat capacity at 298.15 K (cal/mol K): 25.269
Atomization energy at 0 K (kcal/mol): -1227.0461588161
Atomization energy at 298.15 K (kcal/mol): -1232.2268731201
Atomization enthalpy at 298.15 K (kcal/mol): -1238.1518130981
Atomization free energy at 298.15 K (kcal/mol): -1150.794402681