Molecule SMILES: OC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.39601, 2.40187, 2.11219
Dipole moment mu (Debye): 1.7886
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 732.859
Zero-point vibrational energy (Hartree): 0.144658
Internal energy at 0 K (Hartree): -363.801548
Internal energy at 298.15 K (Hartree): -363.795243
Enthalpy at 298.15 K (Hartree): -363.794299
Free energy at 298.15 K (Hartree): -363.831629
Heat capacity at 298.15 K (cal/mol K): 25.519
Atomization energy at 0 K (kcal/mol): -1612.7100526711
Atomization energy at 298.15 K (kcal/mol): -1623.862770128
Atomization enthalpy at 298.15 K (kcal/mol): -1633.346313645
Atomization free energy at 298.15 K (kcal/mol): -1497.8357450951