Molecule SMILES: C1CN(C1=O)CC#N
Rotational constants A, B, C (GHz): 3.96632, 1.39698, 1.16849
Dipole moment mu (Debye): 3.7373
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 998.7874
Zero-point vibrational energy (Hartree): 0.107631
Internal energy at 0 K (Hartree): -378.75171
Internal energy at 298.15 K (Hartree): -378.744081
Enthalpy at 298.15 K (Hartree): -378.743137
Free energy at 298.15 K (Hartree): -378.784824
Heat capacity at 298.15 K (cal/mol K): 26.2
Atomization energy at 0 K (kcal/mol): -1433.174707699
Atomization energy at 298.15 K (kcal/mol): -1440.8303174991
Atomization enthalpy at 298.15 K (kcal/mol): -1448.534873001
Atomization free energy at 298.15 K (kcal/mol): -1339.951970659