Molecule SMILES: C1COC1=NCCC#N
Rotational constants A, B, C (GHz): 6.66274, 0.6225, 0.58419
Dipole moment mu (Debye): 6.3108
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1820.8028
Zero-point vibrational energy (Hartree): 0.135895
Internal energy at 0 K (Hartree): -418.018295
Internal energy at 298.15 K (Hartree): -418.009322
Enthalpy at 298.15 K (Hartree): -418.008378
Free energy at 298.15 K (Hartree): -418.054005
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1696.268523602
Atomization energy at 298.15 K (kcal/mol): -1705.747047047
Atomization enthalpy at 298.15 K (kcal/mol): -1715.229963055
Atomization free energy at 298.15 K (kcal/mol): -1582.176719749