Molecule SMILES: O=CC1CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.51352, 1.48698, 1.27779
Dipole moment mu (Debye): 1.3657
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1002.4559
Zero-point vibrational energy (Hartree): 0.149283
Internal energy at 0 K (Hartree): -401.917158
Internal energy at 298.15 K (Hartree): -401.910039
Enthalpy at 298.15 K (Hartree): -401.909094
Free energy at 298.15 K (Hartree): -401.948935
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1781.408317213
Atomization energy at 298.15 K (kcal/mol): -1792.939422597
Atomization enthalpy at 298.15 K (kcal/mol): -1803.014707101
Atomization free energy at 298.15 K (kcal/mol): -1658.4711464961