Molecule SMILES: C1COC(=N1)NCC#N
Rotational constants A, B, C (GHz): 6.14092, 0.76405, 0.70079
Dipole moment mu (Debye): 4.2257
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1539.3508
Zero-point vibrational energy (Hartree): 0.125858
Internal energy at 0 K (Hartree): -434.093462
Internal energy at 298.15 K (Hartree): -434.084806
Enthalpy at 298.15 K (Hartree): -434.083862
Free energy at 298.15 K (Hartree): -434.128607
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1594.832321261
Atomization energy at 298.15 K (kcal/mol): -1603.620584806
Atomization enthalpy at 298.15 K (kcal/mol): -1612.510504809
Atomization free energy at 298.15 K (kcal/mol): -1486.76334879