Molecule SMILES: O=C1NCC11CN=CO1
Rotational constants A, B, C (GHz): 3.25573, 1.40535, 1.27016
Dipole moment mu (Debye): 3.9383
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1003.0882
Zero-point vibrational energy (Hartree): 0.114119
Internal energy at 0 K (Hartree): -453.972506
Internal energy at 298.15 K (Hartree): -453.965038
Enthalpy at 298.15 K (Hartree): -453.964094
Free energy at 298.15 K (Hartree): -454.004976
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1531.2022811521
Atomization energy at 298.15 K (kcal/mol): -1539.8474726451
Atomization enthalpy at 298.15 K (kcal/mol): -1548.144396643
Atomization free energy at 298.15 K (kcal/mol): -1428.192286239