Molecule SMILES: COC1=NCC(C)N1C
Rotational constants A, B, C (GHz): 2.70913, 1.33909, 1.00985
Dipole moment mu (Debye): 1.6621
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1260.1007
Zero-point vibrational energy (Hartree): 0.182558
Internal energy at 0 K (Hartree): -420.425808
Internal energy at 298.15 K (Hartree): -420.4159
Enthalpy at 298.15 K (Hartree): -420.414956
Free energy at 298.15 K (Hartree): -420.460788
Heat capacity at 298.15 K (cal/mol K): 35.36
Atomization energy at 0 K (kcal/mol): -1951.3013588911
Atomization energy at 298.15 K (kcal/mol): -1963.747372397
Atomization enthalpy at 298.15 K (kcal/mol): -1975.602272425
Atomization free energy at 298.15 K (kcal/mol): -1810.009549924