Molecule SMILES: CC(=O)CCNCC#N
Rotational constants A, B, C (GHz): 6.81786, 0.50363, 0.47512
Dipole moment mu (Debye): 3.6565
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 2201.9571
Zero-point vibrational energy (Hartree): 0.156871
Internal energy at 0 K (Hartree): -419.229186
Internal energy at 298.15 K (Hartree): -419.218569
Enthalpy at 298.15 K (Hartree): -419.217625
Free energy at 298.15 K (Hartree): -419.266866
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -1828.2619042071
Atomization energy at 298.15 K (kcal/mol): -1838.485908344
Atomization enthalpy at 298.15 K (kcal/mol): -1849.154816362
Atomization free energy at 298.15 K (kcal/mol): -1702.035331312