Molecule SMILES: O=COCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.75024, 1.10065, 0.88107
Dipole moment mu (Debye): 6.2378
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1281.0007
Zero-point vibrational energy (Hartree): 0.111493
Internal energy at 0 K (Hartree): -453.938598
Internal energy at 298.15 K (Hartree): -453.929787
Enthalpy at 298.15 K (Hartree): -453.928843
Free energy at 298.15 K (Hartree): -453.97354
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1509.9247059801
Atomization energy at 298.15 K (kcal/mol): -1517.7271528861
Atomization enthalpy at 298.15 K (kcal/mol): -1526.024076884
Atomization free energy at 298.15 K (kcal/mol): -1408.4659133151