Molecule SMILES: O=C1CCCC2CCN12
Rotational constants A, B, C (GHz): 2.23524, 1.92226, 1.11954
Dipole moment mu (Debye): 4.0067
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1105.2589
Zero-point vibrational energy (Hartree): 0.174162
Internal energy at 0 K (Hartree): -403.18791
Internal energy at 298.15 K (Hartree): -403.180123
Enthalpy at 298.15 K (Hartree): -403.179179
Free energy at 298.15 K (Hartree): -403.220366
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1950.9650140671
Atomization energy at 298.15 K (kcal/mol): -1963.854048927
Atomization enthalpy at 298.15 K (kcal/mol): -1975.11595295
Atomization free energy at 298.15 K (kcal/mol): -1815.0829601891