Molecule SMILES: OCCC1(CC#N)CN1
Rotational constants A, B, C (GHz): 1.91601, 1.44696, 0.99738
Dipole moment mu (Debye): 3.1867
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1238.2859
Zero-point vibrational energy (Hartree): 0.159042
Internal energy at 0 K (Hartree): -419.190772
Internal energy at 298.15 K (Hartree): -419.181198
Enthalpy at 298.15 K (Hartree): -419.180254
Free energy at 298.15 K (Hartree): -419.225848
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1804.1567734811
Atomization energy at 298.15 K (kcal/mol): -1815.035269505
Atomization enthalpy at 298.15 K (kcal/mol): -1825.704177523
Atomization free energy at 298.15 K (kcal/mol): -1676.29616715