Molecule SMILES: CC1COCOC(N)=N1
Rotational constants A, B, C (GHz): 2.2509, 1.6185, 0.99522
Dipole moment mu (Debye): 1.198
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1194.3978
Zero-point vibrational energy (Hartree): 0.160614
Internal energy at 0 K (Hartree): -456.360097
Internal energy at 298.15 K (Hartree): -456.351425
Enthalpy at 298.15 K (Hartree): -456.350481
Free energy at 298.15 K (Hartree): -456.393277
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1773.7338821431
Atomization energy at 298.15 K (kcal/mol): -1785.177763776
Atomization enthalpy at 298.15 K (kcal/mol): -1795.846671794
Atomization free energy at 298.15 K (kcal/mol): -1644.4274950761