Molecule SMILES: O=CC1OC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.46329, 1.2787, 0.99732
Dipole moment mu (Debye): 0.701
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1138.1649
Zero-point vibrational energy (Hartree): 0.073499
Internal energy at 0 K (Hartree): -472.606332
Internal energy at 298.15 K (Hartree): -472.597713
Enthalpy at 298.15 K (Hartree): -472.596768
Free energy at 298.15 K (Hartree): -472.640619
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1314.0383589951
Atomization energy at 298.15 K (kcal/mol): -1319.295629397
Atomization enthalpy at 298.15 K (kcal/mol): -1325.812937871
Atomization free energy at 298.15 K (kcal/mol): -1232.2770738401