Molecule SMILES: CC1COC2=NNC=C12
Rotational constants A, B, C (GHz): 3.10313, 1.59126, 1.10428
Dipole moment mu (Debye): 3.5036
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1072.771
Zero-point vibrational energy (Hartree): 0.138995
Internal energy at 0 K (Hartree): -418.023874
Internal energy at 298.15 K (Hartree): -418.016335
Enthalpy at 298.15 K (Hartree): -418.015391
Free energy at 298.15 K (Hartree): -418.056013
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1699.769396313
Atomization energy at 298.15 K (kcal/mol): -1710.147767664
Atomization enthalpy at 298.15 K (kcal/mol): -1719.6306836721
Atomization free energy at 298.15 K (kcal/mol): -1583.436757821