Molecule SMILES: CC1(CC#N)NCC1=O
Rotational constants A, B, C (GHz): 3.01387, 1.1182, 1.05392
Dipole moment mu (Debye): 2.0458
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1191.064
Zero-point vibrational energy (Hartree): 0.134299
Internal energy at 0 K (Hartree): -418.017739
Internal energy at 298.15 K (Hartree): -418.008571
Enthalpy at 298.15 K (Hartree): -418.007626
Free energy at 298.15 K (Hartree): -418.052161
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1695.919628598
Atomization energy at 298.15 K (kcal/mol): -1705.2757877881
Atomization enthalpy at 298.15 K (kcal/mol): -1714.7580762871
Atomization free energy at 298.15 K (kcal/mol): -1581.0195931531