Molecule SMILES: OCC1(NC1C#N)C=O
Rotational constants A, B, C (GHz): 2.2992, 1.38841, 1.01812
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1144.3614
Zero-point vibrational energy (Hartree): 0.111249
Internal energy at 0 K (Hartree): -453.9298
Internal energy at 298.15 K (Hartree): -453.920818
Enthalpy at 298.15 K (Hartree): -453.919873
Free energy at 298.15 K (Hartree): -453.964081
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1504.403881798
Atomization energy at 298.15 K (kcal/mol): -1512.0990246651
Atomization enthalpy at 298.15 K (kcal/mol): -1520.395321154
Atomization free energy at 298.15 K (kcal/mol): -1402.530305684