Molecule SMILES: CC1COC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 2.89823, 1.42133, 0.99557
Dipole moment mu (Debye): 1.0144
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1183.7869
Zero-point vibrational energy (Hartree): 0.149371
Internal energy at 0 K (Hartree): -435.300853
Internal energy at 298.15 K (Hartree): -435.29241
Enthalpy at 298.15 K (Hartree): -435.291465
Free energy at 298.15 K (Hartree): -435.333677
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1724.6294203661
Atomization energy at 298.15 K (kcal/mol): -1735.328448816
Atomization enthalpy at 298.15 K (kcal/mol): -1745.40373332
Atomization free energy at 298.15 K (kcal/mol): -1601.733037734