Molecule SMILES: CC1COC2=CN=NN12
Rotational constants A, B, C (GHz): 3.05028, 1.74496, 1.16609
Dipole moment mu (Debye): 5.1793
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1012.2467
Zero-point vibrational energy (Hartree): 0.126852
Internal energy at 0 K (Hartree): -434.05859
Internal energy at 298.15 K (Hartree): -434.051365
Enthalpy at 298.15 K (Hartree): -434.050421
Free energy at 298.15 K (Hartree): -434.090588
Heat capacity at 298.15 K (cal/mol K): 27.071
Atomization energy at 0 K (kcal/mol): -1572.9498274131
Atomization energy at 298.15 K (kcal/mol): -1582.636056337
Atomization enthalpy at 298.15 K (kcal/mol): -1591.52597634
Atomization free energy at 298.15 K (kcal/mol): -1462.9060841191