Molecule SMILES: NC1(C#N)C2OC1C2O
Rotational constants A, B, C (GHz): 2.31278, 1.97321, 1.21134
Dipole moment mu (Debye): 3.3288
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 980.7654
Zero-point vibrational energy (Hartree): 0.111712
Internal energy at 0 K (Hartree): -453.863133
Internal energy at 298.15 K (Hartree): -453.855122
Enthalpy at 298.15 K (Hartree): -453.854178
Free energy at 298.15 K (Hartree): -453.895278
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1462.569739295
Atomization energy at 298.15 K (kcal/mol): -1470.874193401
Atomization enthalpy at 298.15 K (kcal/mol): -1479.171117399
Atomization free energy at 298.15 K (kcal/mol): -1359.355803957