Molecule SMILES: COC1=NCC2(C)CN12
Rotational constants A, B, C (GHz): 4.0202, 1.16354, 1.03325
Dipole moment mu (Debye): 1.1562
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1223.1838
Zero-point vibrational energy (Hartree): 0.159757
Internal energy at 0 K (Hartree): -419.201454
Internal energy at 298.15 K (Hartree): -419.192857
Enthalpy at 298.15 K (Hartree): -419.191913
Free energy at 298.15 K (Hartree): -419.234499
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1810.8598246191
Atomization energy at 298.15 K (kcal/mol): -1822.3513969361
Atomization enthalpy at 298.15 K (kcal/mol): -1833.020304954
Atomization free energy at 298.15 K (kcal/mol): -1681.7247475091