Molecule SMILES: CC1(O)C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.52456, 1.26629, 1.09962
Dipole moment mu (Debye): 3.7521
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1161.8776
Zero-point vibrational energy (Hartree): 0.145503
Internal energy at 0 K (Hartree): -439.090999
Internal energy at 298.15 K (Hartree): -439.081412
Enthalpy at 298.15 K (Hartree): -439.080468
Free energy at 298.15 K (Hartree): -439.124999
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1753.8192565191
Atomization energy at 298.15 K (kcal/mol): -1763.801042182
Atomization enthalpy at 298.15 K (kcal/mol): -1773.876954195
Atomization free energy at 298.15 K (kcal/mol): -1632.021014637