Molecule SMILES: CC1(O)C(C#N)C1(C)O
Rotational constants A, B, C (GHz): 2.09731, 1.43351, 1.18342
Dipole moment mu (Debye): 2.3051
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1136.6613
Zero-point vibrational energy (Hartree): 0.143888
Internal energy at 0 K (Hartree): -439.084647
Internal energy at 298.15 K (Hartree): -439.074591
Enthalpy at 298.15 K (Hartree): -439.073647
Free energy at 298.15 K (Hartree): -439.118733
Heat capacity at 298.15 K (cal/mol K): 37.342
Atomization energy at 0 K (kcal/mol): -1749.8333193511
Atomization energy at 298.15 K (kcal/mol): -1759.5208032931
Atomization enthalpy at 298.15 K (kcal/mol): -1769.596715306
Atomization free energy at 298.15 K (kcal/mol): -1628.0890432431