Molecule SMILES: NC1(CC#N)CNC1=O
Rotational constants A, B, C (GHz): 2.66948, 1.30122, 1.11553
Dipole moment mu (Debye): 6.1495
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1118.1821
Zero-point vibrational energy (Hartree): 0.124594
Internal energy at 0 K (Hartree): -434.09195
Internal energy at 298.15 K (Hartree): -434.082985
Enthalpy at 298.15 K (Hartree): -434.082041
Free energy at 298.15 K (Hartree): -434.12599
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1593.883527653
Atomization energy at 298.15 K (kcal/mol): -1602.477890917
Atomization enthalpy at 298.15 K (kcal/mol): -1611.36781092
Atomization free energy at 298.15 K (kcal/mol): -1485.121157737