Molecule SMILES: OCC(NC=O)C#N
Rotational constants A, B, C (GHz): 2.85585, 1.47486, 1.12007
Dipole moment mu (Debye): 3.2548
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1035.5999
Zero-point vibrational energy (Hartree): 0.106694
Internal energy at 0 K (Hartree): -415.886668
Internal energy at 298.15 K (Hartree): -415.878226
Enthalpy at 298.15 K (Hartree): -415.877282
Free energy at 298.15 K (Hartree): -415.920603
Heat capacity at 298.15 K (cal/mol K): 28.789
Atomization energy at 0 K (kcal/mol): -1381.186214558
Atomization energy at 298.15 K (kcal/mol): -1388.331032032
Atomization enthalpy at 298.15 K (kcal/mol): -1396.035587534
Atomization free energy at 298.15 K (kcal/mol): -1288.2226387351