Molecule SMILES: O=CC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 1.89346, 1.7258, 1.28652
Dipole moment mu (Debye): 2.39
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.3001
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 999.0028
Zero-point vibrational energy (Hartree): 0.076101
Internal energy at 0 K (Hartree): -472.651231
Internal energy at 298.15 K (Hartree): -472.643218
Enthalpy at 298.15 K (Hartree): -472.642274
Free energy at 298.15 K (Hartree): -472.684541
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1342.2128855861
Atomization energy at 298.15 K (kcal/mol): -1347.850426442
Atomization enthalpy at 298.15 K (kcal/mol): -1354.3683624251
Atomization free energy at 298.15 K (kcal/mol): -1259.838524138