Molecule SMILES: NC(C#N)C1COC1=O
Rotational constants A, B, C (GHz): 2.25234, 1.47143, 1.22145
Dipole moment mu (Debye): 5.6865
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1061.1137
Zero-point vibrational energy (Hartree): 0.113246
Internal energy at 0 K (Hartree): -453.964944
Internal energy at 298.15 K (Hartree): -453.956501
Enthalpy at 298.15 K (Hartree): -453.955557
Free energy at 298.15 K (Hartree): -453.998591
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1526.457058094
Atomization energy at 298.15 K (kcal/mol): -1534.490428312
Atomization enthalpy at 298.15 K (kcal/mol): -1542.78735231
Atomization free energy at 298.15 K (kcal/mol): -1424.185641274