Molecule SMILES: CC12CCOC1C(=N)N2
Rotational constants A, B, C (GHz): 2.29489, 1.81198, 1.3095
Dipole moment mu (Debye): 4.3053
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1039.4697
Zero-point vibrational energy (Hartree): 0.160521
Internal energy at 0 K (Hartree): -419.209794
Internal energy at 298.15 K (Hartree): -419.20166
Enthalpy at 298.15 K (Hartree): -419.200716
Free energy at 298.15 K (Hartree): -419.242154
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1816.0932496791
Atomization energy at 298.15 K (kcal/mol): -1827.875358663
Atomization enthalpy at 298.15 K (kcal/mol): -1838.544266681
Atomization free energy at 298.15 K (kcal/mol): -1686.5283289041