Molecule SMILES: O=C1CCN2CC1C2
Rotational constants A, B, C (GHz): 3.54134, 2.17684, 1.71784
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 796.7938
Zero-point vibrational energy (Hartree): 0.144788
Internal energy at 0 K (Hartree): -363.853708
Internal energy at 298.15 K (Hartree): -363.847191
Enthalpy at 298.15 K (Hartree): -363.846247
Free energy at 298.15 K (Hartree): -363.884659
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1645.440922111
Atomization energy at 298.15 K (kcal/mol): -1656.4606076601
Atomization enthalpy at 298.15 K (kcal/mol): -1665.944151177
Atomization free energy at 298.15 K (kcal/mol): -1531.112547365