Molecule SMILES: OCC(O)C(O)CC#N
Rotational constants A, B, C (GHz): 4.10151, 0.77028, 0.67798
Dipole moment mu (Debye): 5.5953
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1586.288
Zero-point vibrational energy (Hartree): 0.14523
Internal energy at 0 K (Hartree): -476.223855
Internal energy at 298.15 K (Hartree): -476.213522
Enthalpy at 298.15 K (Hartree): -476.212578
Free energy at 298.15 K (Hartree): -476.259691
Heat capacity at 298.15 K (cal/mol K): 36.523
Atomization energy at 0 K (kcal/mol): -1700.5117394601
Atomization energy at 298.15 K (kcal/mol): -1710.0247759
Atomization enthalpy at 298.15 K (kcal/mol): -1720.100687913
Atomization free energy at 298.15 K (kcal/mol): -1579.60958043