Molecule SMILES: N=C1OC2(COC12)C#N
Rotational constants A, B, C (GHz): 2.92605, 1.50702, 1.15898
Dipole moment mu (Debye): 1.6197
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1010.1018
Zero-point vibrational energy (Hartree): 0.089204
Internal energy at 0 K (Hartree): -452.710903
Internal energy at 298.15 K (Hartree): -452.703703
Enthalpy at 298.15 K (Hartree): -452.702758
Free energy at 298.15 K (Hartree): -452.742857
Heat capacity at 298.15 K (cal/mol K): 26.583
Atomization energy at 0 K (kcal/mol): -1367.386664139
Atomization energy at 298.15 K (kcal/mol): -1374.4229225561
Atomization enthalpy at 298.15 K (kcal/mol): -1381.533227035
Atomization free energy at 298.15 K (kcal/mol): -1277.423836354