Molecule SMILES: N=COCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.57834, 1.14427, 0.96193
Dipole moment mu (Debye): 6.137
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1240.2306
Zero-point vibrational energy (Hartree): 0.110899
Internal energy at 0 K (Hartree): -453.915217
Internal energy at 298.15 K (Hartree): -453.906322
Enthalpy at 298.15 K (Hartree): -453.905378
Free energy at 298.15 K (Hartree): -453.950113
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1495.252918051
Atomization energy at 298.15 K (kcal/mol): -1503.002654201
Atomization enthalpy at 298.15 K (kcal/mol): -1511.299578199
Atomization free energy at 298.15 K (kcal/mol): -1393.765259972