Molecule SMILES: CC1(C)C2OC(N)=NC12
Rotational constants A, B, C (GHz): 3.70214, 1.23284, 1.19233
Dipole moment mu (Debye): 1.408
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1131.6803
Zero-point vibrational energy (Hartree): 0.159614
Internal energy at 0 K (Hartree): -419.220574
Internal energy at 298.15 K (Hartree): -419.211884
Enthalpy at 298.15 K (Hartree): -419.21094
Free energy at 298.15 K (Hartree): -419.253302
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1822.8577966991
Atomization energy at 298.15 K (kcal/mol): -1834.291010679
Atomization enthalpy at 298.15 K (kcal/mol): -1844.959918697
Atomization free energy at 298.15 K (kcal/mol): -1693.5237992361