Molecule SMILES: O=C1C2CC3CCC1N23
Rotational constants A, B, C (GHz): 2.8142, 1.84537, 1.425
Dipole moment mu (Debye): 2.664
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 946.3211
Zero-point vibrational energy (Hartree): 0.15039
Internal energy at 0 K (Hartree): -401.937871
Internal energy at 298.15 K (Hartree): -401.930934
Enthalpy at 298.15 K (Hartree): -401.92999
Free energy at 298.15 K (Hartree): -401.969636
Heat capacity at 298.15 K (cal/mol K): 27.417
Atomization energy at 0 K (kcal/mol): -1794.40591113
Atomization energy at 298.15 K (kcal/mol): -1806.051223152
Atomization enthalpy at 298.15 K (kcal/mol): -1816.127135165
Atomization free energy at 298.15 K (kcal/mol): -1671.461210305