Molecule SMILES: CC1(CNC(=O)O1)C#N
Rotational constants A, B, C (GHz): 3.10949, 1.22143, 1.16202
Dipole moment mu (Debye): 4.9832
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1092.193
Zero-point vibrational energy (Hartree): 0.113005
Internal energy at 0 K (Hartree): -454.008169
Internal energy at 298.15 K (Hartree): -453.999982
Enthalpy at 298.15 K (Hartree): -453.999038
Free energy at 298.15 K (Hartree): -454.041126
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1553.5811346191
Atomization energy at 298.15 K (kcal/mol): -1561.775147141
Atomization enthalpy at 298.15 K (kcal/mol): -1570.072071139
Atomization free energy at 298.15 K (kcal/mol): -1450.876736589