Molecule SMILES: CCC(O)CNCC#N
Rotational constants A, B, C (GHz): 4.63512, 0.59322, 0.58032
Dipole moment mu (Debye): 5.3836
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1953.9788
Zero-point vibrational energy (Hartree): 0.181155
Internal energy at 0 K (Hartree): -420.408105
Internal energy at 298.15 K (Hartree): -420.397301
Enthalpy at 298.15 K (Hartree): -420.396356
Free energy at 298.15 K (Hartree): -420.445196
Heat capacity at 298.15 K (cal/mol K): 37.902
Atomization energy at 0 K (kcal/mol): -1940.192567064
Atomization energy at 298.15 K (kcal/mol): -1952.076332506
Atomization enthalpy at 298.15 K (kcal/mol): -1963.930605025
Atomization free energy at 298.15 K (kcal/mol): -1800.225429596