Molecule SMILES: NC(C#N)C1COC1
Rotational constants A, B, C (GHz): 3.64564, 1.46083, 1.11837
Dipole moment mu (Debye): 2.5097
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1028.0578
Zero-point vibrational energy (Hartree): 0.131374
Internal energy at 0 K (Hartree): -379.89915
Internal energy at 298.15 K (Hartree): -379.89101
Enthalpy at 298.15 K (Hartree): -379.890066
Free energy at 298.15 K (Hartree): -379.932461
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1525.352014745
Atomization energy at 298.15 K (kcal/mol): -1534.464072934
Atomization enthalpy at 298.15 K (kcal/mol): -1543.354620446
Atomization free energy at 298.15 K (kcal/mol): -1418.881935206