Molecule SMILES: OC1C(COC1=N)C#N
Rotational constants A, B, C (GHz): 3.12011, 1.28859, 0.95273
Dipole moment mu (Debye): 3.6952
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1152.7574
Zero-point vibrational energy (Hartree): 0.113575
Internal energy at 0 K (Hartree): -453.970979
Internal energy at 298.15 K (Hartree): -453.962925
Enthalpy at 298.15 K (Hartree): -453.961981
Free energy at 298.15 K (Hartree): -454.003932
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1530.2440749091
Atomization energy at 298.15 K (kcal/mol): -1538.521546128
Atomization enthalpy at 298.15 K (kcal/mol): -1546.818470126
Atomization free energy at 298.15 K (kcal/mol): -1427.537166843