Molecule SMILES: CN=CNc1ncco1
Rotational constants A, B, C (GHz): 7.04574, 0.75331, 0.68342
Dipole moment mu (Debye): 1.1147
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1600.6215
Zero-point vibrational energy (Hartree): 0.125117
Internal energy at 0 K (Hartree): -434.100874
Internal energy at 298.15 K (Hartree): -434.092478
Enthalpy at 298.15 K (Hartree): -434.091534
Free energy at 298.15 K (Hartree): -434.134642
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1599.483417969
Atomization energy at 298.15 K (kcal/mol): -1608.434833854
Atomization enthalpy at 298.15 K (kcal/mol): -1617.324753857
Atomization free energy at 298.15 K (kcal/mol): -1490.550365605