Molecule SMILES: O=C1CCC2CCN12
Rotational constants A, B, C (GHz): 3.25841, 2.33196, 1.51518
Dipole moment mu (Debye): 3.8499
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 841.8728
Zero-point vibrational energy (Hartree): 0.145125
Internal energy at 0 K (Hartree): -363.890747
Internal energy at 298.15 K (Hartree): -363.884078
Enthalpy at 298.15 K (Hartree): -363.883134
Free energy at 298.15 K (Hartree): -363.921742
Heat capacity at 298.15 K (cal/mol K): 25.626
Atomization energy at 0 K (kcal/mol): -1668.683227962
Atomization energy at 298.15 K (kcal/mol): -1679.6075321431
Atomization enthalpy at 298.15 K (kcal/mol): -1689.09107566
Atomization free energy at 298.15 K (kcal/mol): -1554.3824636121