Molecule SMILES: OC1CC2CCC3C1N23
Rotational constants A, B, C (GHz): 2.48974, 1.78496, 1.7109
Dipole moment mu (Debye): 2.0964
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 942.8885
Zero-point vibrational energy (Hartree): 0.174787
Internal energy at 0 K (Hartree): -403.140176
Internal energy at 298.15 K (Hartree): -403.132936
Enthalpy at 298.15 K (Hartree): -403.131992
Free energy at 298.15 K (Hartree): -403.171877
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1921.0114994611
Atomization energy at 298.15 K (kcal/mol): -1934.243781744
Atomization enthalpy at 298.15 K (kcal/mol): -1945.505685767
Atomization free energy at 298.15 K (kcal/mol): -1784.6556762881