Molecule SMILES: COC1CC11C2CN1C2
Rotational constants A, B, C (GHz): 4.14614, 1.09825, 1.00763
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1257.7256
Zero-point vibrational energy (Hartree): 0.170545
Internal energy at 0 K (Hartree): -403.028811
Internal energy at 298.15 K (Hartree): -403.020495
Enthalpy at 298.15 K (Hartree): -403.019551
Free energy at 298.15 K (Hartree): -403.061859
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1851.1289596761
Atomization energy at 298.15 K (kcal/mol): -1863.6860422751
Atomization enthalpy at 298.15 K (kcal/mol): -1874.947946298
Atomization free energy at 298.15 K (kcal/mol): -1715.6183911261