Molecule SMILES: C1C2COC3=NC=C1N23
Rotational constants A, B, C (GHz): 2.83389, 2.52183, 1.54193
Dipole moment mu (Debye): 4.2539
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 820.8037
Zero-point vibrational energy (Hartree): 0.115938
Internal energy at 0 K (Hartree): -416.739628
Internal energy at 298.15 K (Hartree): -416.733655
Enthalpy at 298.15 K (Hartree): -416.73271
Free energy at 298.15 K (Hartree): -416.769817
Heat capacity at 298.15 K (cal/mol K): 24.197
Atomization energy at 0 K (kcal/mol): -1521.745093013
Atomization energy at 298.15 K (kcal/mol): -1531.32903797
Atomization enthalpy at 298.15 K (kcal/mol): -1539.625334459
Atomization free energy at 298.15 K (kcal/mol): -1417.559773743