Molecule SMILES: N=C1OCC11CN=CO1
Rotational constants A, B, C (GHz): 3.31815, 1.39648, 1.27285
Dipole moment mu (Debye): 2.3113
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1003.5407
Zero-point vibrational energy (Hartree): 0.114029
Internal energy at 0 K (Hartree): -453.948211
Internal energy at 298.15 K (Hartree): -453.940967
Enthalpy at 298.15 K (Hartree): -453.940023
Free energy at 298.15 K (Hartree): -453.980427
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1515.9569499971
Atomization energy at 298.15 K (kcal/mol): -1524.7427035061
Atomization enthalpy at 298.15 K (kcal/mol): -1533.039627504
Atomization free energy at 298.15 K (kcal/mol): -1412.7875677981