Molecule SMILES: O=C(C#N)C1COCO1
Rotational constants A, B, C (GHz): 3.54779, 1.15056, 0.96666
Dipole moment mu (Debye): 2.3098
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1157.8022
Zero-point vibrational energy (Hartree): 0.100488
Internal energy at 0 K (Hartree): -473.824722
Internal energy at 298.15 K (Hartree): -473.816491
Enthalpy at 298.15 K (Hartree): -473.815547
Free energy at 298.15 K (Hartree): -473.859296
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1450.7374295911
Atomization energy at 298.15 K (kcal/mol): -1458.015278973
Atomization enthalpy at 298.15 K (kcal/mol): -1465.719206966
Atomization free energy at 298.15 K (kcal/mol): -1355.785277747