Molecule SMILES: C1CC2CN3C1C3CO2
Rotational constants A, B, C (GHz): 2.22369, 2.14607, 1.80471
Dipole moment mu (Debye): 1.3478
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 908.6034
Zero-point vibrational energy (Hartree): 0.175503
Internal energy at 0 K (Hartree): -403.133477
Internal energy at 298.15 K (Hartree): -403.126431
Enthalpy at 298.15 K (Hartree): -403.125487
Free energy at 298.15 K (Hartree): -403.165288
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1916.8078166701
Atomization energy at 298.15 K (kcal/mol): -1930.1618356991
Atomization enthalpy at 298.15 K (kcal/mol): -1941.423739722
Atomization free energy at 298.15 K (kcal/mol): -1780.521019487