Molecule SMILES: C1CC2C3OCCN2C13
Rotational constants A, B, C (GHz): 3.53179, 1.58691, 1.45997
Dipole moment mu (Debye): 0.3894
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 977.9785
Zero-point vibrational energy (Hartree): 0.175294
Internal energy at 0 K (Hartree): -403.116169
Internal energy at 298.15 K (Hartree): -403.109537
Enthalpy at 298.15 K (Hartree): -403.108593
Free energy at 298.15 K (Hartree): -403.146763
Heat capacity at 298.15 K (cal/mol K): 28.15
Atomization energy at 0 K (kcal/mol): -1905.9468908981
Atomization energy at 298.15 K (kcal/mol): -1919.560698653
Atomization enthalpy at 298.15 K (kcal/mol): -1930.822602676
Atomization free energy at 298.15 K (kcal/mol): -1768.8964152621