Molecule SMILES: O=CC1CC2CCN12
Rotational constants A, B, C (GHz): 3.93669, 1.70815, 1.54317
Dipole moment mu (Debye): 1.5916
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 875.4643
Zero-point vibrational energy (Hartree): 0.142499
Internal energy at 0 K (Hartree): -363.818863
Internal energy at 298.15 K (Hartree): -363.811676
Enthalpy at 298.15 K (Hartree): -363.810732
Free energy at 298.15 K (Hartree): -363.850875
Heat capacity at 298.15 K (cal/mol K): 26.656
Atomization energy at 0 K (kcal/mol): -1623.5753710061
Atomization energy at 298.15 K (kcal/mol): -1634.1746255251
Atomization enthalpy at 298.15 K (kcal/mol): -1643.658169042
Atomization free energy at 298.15 K (kcal/mol): -1509.912783309