Molecule SMILES: CC1OC11C(C)NC1=N
Rotational constants A, B, C (GHz): 2.20527, 1.58007, 1.09227
Dipole moment mu (Debye): 4.068
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1168.8196
Zero-point vibrational energy (Hartree): 0.157915
Internal energy at 0 K (Hartree): -419.18467
Internal energy at 298.15 K (Hartree): -419.175479
Enthalpy at 298.15 K (Hartree): -419.174535
Free energy at 298.15 K (Hartree): -419.218286
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1800.3277135631
Atomization energy at 298.15 K (kcal/mol): -1811.446545534
Atomization enthalpy at 298.15 K (kcal/mol): -1822.115453552
Atomization free energy at 298.15 K (kcal/mol): -1671.550944092