Molecule SMILES: COC1(C)CNC1=NC
Rotational constants A, B, C (GHz): 2.24908, 1.33357, 1.08945
Dipole moment mu (Debye): 2.0714
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1258.2254
Zero-point vibrational energy (Hartree): 0.180026
Internal energy at 0 K (Hartree): -420.386521
Internal energy at 298.15 K (Hartree): -420.375876
Enthalpy at 298.15 K (Hartree): -420.374932
Free energy at 298.15 K (Hartree): -420.422221
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -1926.6484128081
Atomization energy at 298.15 K (kcal/mol): -1938.631952181
Atomization enthalpy at 298.15 K (kcal/mol): -1950.486852209
Atomization free energy at 298.15 K (kcal/mol): -1785.808410321