Molecule SMILES: CN1C2COC2(C)C1=N
Rotational constants A, B, C (GHz): 2.34865, 1.71617, 1.25861
Dipole moment mu (Debye): 3.9811
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1078.4193
Zero-point vibrational energy (Hartree): 0.158342
Internal energy at 0 K (Hartree): -419.178379
Internal energy at 298.15 K (Hartree): -419.169335
Enthalpy at 298.15 K (Hartree): -419.16839
Free energy at 298.15 K (Hartree): -419.21211
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1796.380054444
Atomization energy at 298.15 K (kcal/mol): -1807.591130238
Atomization enthalpy at 298.15 K (kcal/mol): -1818.259410747
Atomization free energy at 298.15 K (kcal/mol): -1667.675448508