Molecule SMILES: O=C1COCC(O1)C#N
Rotational constants A, B, C (GHz): 2.65551, 1.44623, 1.16485
Dipole moment mu (Debye): 4.506
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1042.3291
Zero-point vibrational energy (Hartree): 0.101234
Internal energy at 0 K (Hartree): -473.850432
Internal energy at 298.15 K (Hartree): -473.842739
Enthalpy at 298.15 K (Hartree): -473.841795
Free energy at 298.15 K (Hartree): -473.883364
Heat capacity at 298.15 K (cal/mol K): 27.588
Atomization energy at 0 K (kcal/mol): -1466.8706859811
Atomization energy at 298.15 K (kcal/mol): -1474.486135205
Atomization enthalpy at 298.15 K (kcal/mol): -1482.190063198
Atomization free energy at 298.15 K (kcal/mol): -1370.888164359