Molecule SMILES: O=C1CC(OCO1)C#N
Rotational constants A, B, C (GHz): 2.68786, 1.40746, 1.19324
Dipole moment mu (Debye): 3.4003
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1033.9061
Zero-point vibrational energy (Hartree): 0.101789
Internal energy at 0 K (Hartree): -473.859529
Internal energy at 298.15 K (Hartree): -473.851875
Enthalpy at 298.15 K (Hartree): -473.85093
Free energy at 298.15 K (Hartree): -473.892479
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1472.5791353541
Atomization energy at 298.15 K (kcal/mol): -1480.219057429
Atomization enthalpy at 298.15 K (kcal/mol): -1487.9223579131
Atomization free energy at 298.15 K (kcal/mol): -1376.607908894