Molecule SMILES: OCCC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.11548, 0.78793, 0.65984
Dipole moment mu (Debye): 3.9266
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1643.3646
Zero-point vibrational energy (Hartree): 0.145088
Internal energy at 0 K (Hartree): -401.923321
Internal energy at 298.15 K (Hartree): -401.912964
Enthalpy at 298.15 K (Hartree): -401.91202
Free energy at 298.15 K (Hartree): -401.959496
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -1785.2756551801
Atomization energy at 298.15 K (kcal/mol): -1794.774886422
Atomization enthalpy at 298.15 K (kcal/mol): -1804.850798435
Atomization free energy at 298.15 K (kcal/mol): -1665.098269045