Molecule SMILES: O=CC1CN2CC3C1C23
Rotational constants A, B, C (GHz): 3.09338, 1.55176, 1.52034
Dipole moment mu (Debye): 2.8572
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 950.6413
Zero-point vibrational energy (Hartree): 0.149574
Internal energy at 0 K (Hartree): -401.911543
Internal energy at 298.15 K (Hartree): -401.904455
Enthalpy at 298.15 K (Hartree): -401.903511
Free energy at 298.15 K (Hartree): -401.94348
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1777.884854178
Atomization energy at 298.15 K (kcal/mol): -1789.435412341
Atomization enthalpy at 298.15 K (kcal/mol): -1799.511324354
Atomization free energy at 298.15 K (kcal/mol): -1655.0480849011