Molecule SMILES: C1COCOC(=N1)C#N
Rotational constants A, B, C (GHz): 3.65313, 1.22007, 0.95426
Dipole moment mu (Debye): 4.9488
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1162.6988
Zero-point vibrational energy (Hartree): 0.114043
Internal energy at 0 K (Hartree): -453.949113
Internal energy at 298.15 K (Hartree): -453.941421
Enthalpy at 298.15 K (Hartree): -453.940476
Free energy at 298.15 K (Hartree): -453.981776
Heat capacity at 298.15 K (cal/mol K): 28.021
Atomization energy at 0 K (kcal/mol): -1516.522963115
Atomization energy at 298.15 K (kcal/mol): -1525.027592592
Atomization enthalpy at 298.15 K (kcal/mol): -1533.323889081
Atomization free energy at 298.15 K (kcal/mol): -1413.634077439