Molecule SMILES: OCCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.76991, 0.93856, 0.76887
Dipole moment mu (Debye): 2.9997
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1474.0194
Zero-point vibrational energy (Hartree): 0.146215
Internal energy at 0 K (Hartree): -439.065286
Internal energy at 298.15 K (Hartree): -439.055614
Enthalpy at 298.15 K (Hartree): -439.05467
Free energy at 298.15 K (Hartree): -439.100818
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1737.6841176021
Atomization energy at 298.15 K (kcal/mol): -1747.612565
Atomization enthalpy at 298.15 K (kcal/mol): -1757.688477013
Atomization free energy at 298.15 K (kcal/mol): -1616.8472195081