Molecule SMILES: C1C2COC3=C2N1N=C3
Rotational constants A, B, C (GHz): 3.16067, 2.25046, 1.51169
Dipole moment mu (Debye): 3.3393
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 829.6331
Zero-point vibrational energy (Hartree): 0.115488
Internal energy at 0 K (Hartree): -416.711648
Internal energy at 298.15 K (Hartree): -416.705574
Enthalpy at 298.15 K (Hartree): -416.70463
Free energy at 298.15 K (Hartree): -416.741973
Heat capacity at 298.15 K (cal/mol K): 24.439
Atomization energy at 0 K (kcal/mol): -1504.1873911931
Atomization energy at 298.15 K (kcal/mol): -1513.707957741
Atomization enthalpy at 298.15 K (kcal/mol): -1522.004881739
Atomization free energy at 298.15 K (kcal/mol): -1400.087413147