Molecule SMILES: CC1OC(=N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.05275, 1.6217, 1.24995
Dipole moment mu (Debye): 3.6102
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1058.2414
Zero-point vibrational energy (Hartree): 0.110862
Internal energy at 0 K (Hartree): -453.948189
Internal energy at 298.15 K (Hartree): -453.939278
Enthalpy at 298.15 K (Hartree): -453.938333
Free energy at 298.15 K (Hartree): -453.981885
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1515.9431447991
Atomization energy at 298.15 K (kcal/mol): -1523.6828408051
Atomization enthalpy at 298.15 K (kcal/mol): -1531.9791372941
Atomization free energy at 298.15 K (kcal/mol): -1413.70247592