Molecule SMILES: CC(O)C(OC=N)C#N
Rotational constants A, B, C (GHz): 2.1775, 1.18872, 0.80038
Dipole moment mu (Debye): 4.3048
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1386.6443
Zero-point vibrational energy (Hartree): 0.133034
Internal energy at 0 K (Hartree): -455.14269
Internal energy at 298.15 K (Hartree): -455.132495
Enthalpy at 298.15 K (Hartree): -455.131551
Free energy at 298.15 K (Hartree): -455.178824
Heat capacity at 298.15 K (cal/mol K): 35.021
Atomization energy at 0 K (kcal/mol): -1637.6516528941
Atomization energy at 298.15 K (kcal/mol): -1646.362732832
Atomization enthalpy at 298.15 K (kcal/mol): -1655.8456488401
Atomization free energy at 298.15 K (kcal/mol): -1523.569889185