Molecule SMILES: O=CCC1C2CCN12
Rotational constants A, B, C (GHz): 4.26317, 1.44419, 1.3153
Dipole moment mu (Debye): 2.9359
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 967.3887
Zero-point vibrational energy (Hartree): 0.142264
Internal energy at 0 K (Hartree): -363.8172
Internal energy at 298.15 K (Hartree): -363.809728
Enthalpy at 298.15 K (Hartree): -363.808784
Free energy at 298.15 K (Hartree): -363.849871
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1622.5318235391
Atomization energy at 298.15 K (kcal/mol): -1632.9522379931
Atomization enthalpy at 298.15 K (kcal/mol): -1642.43578151
Atomization free energy at 298.15 K (kcal/mol): -1509.2827642731