Molecule SMILES: OC12CC3CC1C1C2N31
Rotational constants A, B, C (GHz): 2.83913, 2.04772, 1.84938
Dipole moment mu (Debye): 2.3485
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 839.9058
Zero-point vibrational energy (Hartree): 0.150753
Internal energy at 0 K (Hartree): -401.911247
Internal energy at 298.15 K (Hartree): -401.905037
Enthalpy at 298.15 K (Hartree): -401.904093
Free energy at 298.15 K (Hartree): -401.94128
Heat capacity at 298.15 K (cal/mol K): 27.242
Atomization energy at 0 K (kcal/mol): -1777.6991115141
Atomization energy at 298.15 K (kcal/mol): -1789.800622579
Atomization enthalpy at 298.15 K (kcal/mol): -1799.876534592
Atomization free energy at 298.15 K (kcal/mol): -1653.6675651011