Molecule SMILES: OCCC1OC1CC#N
Rotational constants A, B, C (GHz): 4.55905, 0.63544, 0.60543
Dipole moment mu (Debye): 4.8171
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1802.051
Zero-point vibrational energy (Hartree): 0.145885
Internal energy at 0 K (Hartree): -439.069842
Internal energy at 298.15 K (Hartree): -439.060014
Enthalpy at 298.15 K (Hartree): -439.05907
Free energy at 298.15 K (Hartree): -439.106191
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1740.5430486061
Atomization energy at 298.15 K (kcal/mol): -1750.3736046
Atomization enthalpy at 298.15 K (kcal/mol): -1760.449516613
Atomization free energy at 298.15 K (kcal/mol): -1620.218825365