Molecule SMILES: N=COC1=NC=CO1
Rotational constants A, B, C (GHz): 8.23186, 1.28429, 1.11096
Dipole moment mu (Debye): 2.4095
Isotropic polarizability alpha (Bohr^3): 59.19
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 982.6666
Zero-point vibrational energy (Hartree): 0.084916
Internal energy at 0 K (Hartree): -414.680455
Internal energy at 298.15 K (Hartree): -414.673808
Enthalpy at 298.15 K (Hartree): -414.672864
Free energy at 298.15 K (Hartree): -414.712247
Heat capacity at 298.15 K (cal/mol K): 23.112
Atomization energy at 0 K (kcal/mol): -1252.128321055
Atomization energy at 298.15 K (kcal/mol): -1258.622411696
Atomization enthalpy at 298.15 K (kcal/mol): -1265.140975188
Atomization free energy at 298.15 K (kcal/mol): -1171.190955217