Molecule SMILES: CC(C#N)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.94923, 1.1403, 0.97975
Dipole moment mu (Debye): 2.7636
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1237.5426
Zero-point vibrational energy (Hartree): 0.14607
Internal energy at 0 K (Hartree): -439.074209
Internal energy at 298.15 K (Hartree): -439.064773
Enthalpy at 298.15 K (Hartree): -439.063829
Free energy at 298.15 K (Hartree): -439.108765
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1743.283380409
Atomization energy at 298.15 K (kcal/mol): -1753.3599199311
Atomization enthalpy at 298.15 K (kcal/mol): -1763.435831944
Atomization free energy at 298.15 K (kcal/mol): -1621.834033531