Molecule SMILES: O=CCC1CN2CC12
Rotational constants A, B, C (GHz): 5.38383, 1.15526, 1.10771
Dipole moment mu (Debye): 2.3097
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1086.5317
Zero-point vibrational energy (Hartree): 0.141885
Internal energy at 0 K (Hartree): -363.81826
Internal energy at 298.15 K (Hartree): -363.810664
Enthalpy at 298.15 K (Hartree): -363.80972
Free energy at 298.15 K (Hartree): -363.851375
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1623.1969830791
Atomization energy at 298.15 K (kcal/mol): -1633.539586417
Atomization enthalpy at 298.15 K (kcal/mol): -1643.023129934
Atomization free energy at 298.15 K (kcal/mol): -1510.226537809