Molecule SMILES: OCCC(O)CC#N
Rotational constants A, B, C (GHz): 6.84458, 0.79747, 0.74683
Dipole moment mu (Debye): 4.3776
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1448.4144
Zero-point vibrational energy (Hartree): 0.140262
Internal energy at 0 K (Hartree): -401.005008
Internal energy at 298.15 K (Hartree): -400.995527
Enthalpy at 298.15 K (Hartree): -400.994583
Free energy at 298.15 K (Hartree): -401.039845
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1603.707181048
Atomization energy at 298.15 K (kcal/mol): -1612.866302412
Atomization enthalpy at 298.15 K (kcal/mol): -1622.349845929
Atomization free energy at 298.15 K (kcal/mol): -1491.5612826041