Molecule SMILES: OC1CC23CCC2(C1)N3
Rotational constants A, B, C (GHz): 3.44865, 1.30804, 1.22555
Dipole moment mu (Debye): 1.8515
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1098.9354
Zero-point vibrational energy (Hartree): 0.173053
Internal energy at 0 K (Hartree): -403.101696
Internal energy at 298.15 K (Hartree): -403.09397
Enthalpy at 298.15 K (Hartree): -403.093026
Free energy at 298.15 K (Hartree): -403.133492
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1896.8649531411
Atomization energy at 298.15 K (kcal/mol): -1909.7922660501
Atomization enthalpy at 298.15 K (kcal/mol): -1921.054170073
Atomization free energy at 298.15 K (kcal/mol): -1760.568743323