Molecule SMILES: NC1COC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.07541, 1.63161, 1.16016
Dipole moment mu (Debye): 2.0963
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1008.197
Zero-point vibrational energy (Hartree): 0.11513
Internal energy at 0 K (Hartree): -453.905942
Internal energy at 298.15 K (Hartree): -453.898759
Enthalpy at 298.15 K (Hartree): -453.897814
Free energy at 298.15 K (Hartree): -453.937965
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1489.432772076
Atomization energy at 298.15 K (kcal/mol): -1498.256803634
Atomization enthalpy at 298.15 K (kcal/mol): -1506.553100123
Atomization free energy at 298.15 K (kcal/mol): -1386.14228064