Molecule SMILES: C1OC11CCC2CN2C1
Rotational constants A, B, C (GHz): 3.29105, 1.42646, 1.20079
Dipole moment mu (Debye): 2.4425
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1086.2913
Zero-point vibrational energy (Hartree): 0.172906
Internal energy at 0 K (Hartree): -403.10813
Internal energy at 298.15 K (Hartree): -403.100539
Enthalpy at 298.15 K (Hartree): -403.099595
Free energy at 298.15 K (Hartree): -403.140086
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1900.9023460471
Atomization energy at 298.15 K (kcal/mol): -1913.9143726711
Atomization enthalpy at 298.15 K (kcal/mol): -1925.176276694
Atomization free energy at 298.15 K (kcal/mol): -1764.7065376691