Molecule SMILES: OCC(O)CNCC#N
Rotational constants A, B, C (GHz): 6.04201, 0.55265, 0.52336
Dipole moment mu (Debye): 2.8638
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 2008.4401
Zero-point vibrational energy (Hartree): 0.158513
Internal energy at 0 K (Hartree): -456.333373
Internal energy at 298.15 K (Hartree): -456.323155
Enthalpy at 298.15 K (Hartree): -456.322211
Free energy at 298.15 K (Hartree): -456.369727
Heat capacity at 298.15 K (cal/mol K): 35.818
Atomization energy at 0 K (kcal/mol): -1756.964331627
Atomization energy at 298.15 K (kcal/mol): -1767.438084346
Atomization enthalpy at 298.15 K (kcal/mol): -1778.106992364
Atomization free energy at 298.15 K (kcal/mol): -1629.649658126