Molecule SMILES: OCC(O)CC#N
Rotational constants A, B, C (GHz): 4.7756, 1.52395, 1.23069
Dipole moment mu (Debye): 4.2798
Isotropic polarizability alpha (Bohr^3): 54.15
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 915.5776
Zero-point vibrational energy (Hartree): 0.112155
Internal energy at 0 K (Hartree): -361.717032
Internal energy at 298.15 K (Hartree): -361.709042
Enthalpy at 298.15 K (Hartree): -361.708097
Free energy at 298.15 K (Hartree): -361.74948
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1327.1903201261
Atomization energy at 298.15 K (kcal/mol): -1334.6187716681
Atomization enthalpy at 298.15 K (kcal/mol): -1342.32332717
Atomization free energy at 298.15 K (kcal/mol): -1236.043382858