Molecule SMILES: O=CC12CN3C(CC1)C23
Rotational constants A, B, C (GHz): 3.27734, 1.50922, 1.26369
Dipole moment mu (Debye): 1.5052
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1014.9105
Zero-point vibrational energy (Hartree): 0.149154
Internal energy at 0 K (Hartree): -401.919687
Internal energy at 298.15 K (Hartree): -401.912448
Enthalpy at 298.15 K (Hartree): -401.911504
Free energy at 298.15 K (Hartree): -401.951467
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1782.995287474
Atomization energy at 298.15 K (kcal/mol): -1794.451091778
Atomization enthalpy at 298.15 K (kcal/mol): -1804.527003791
Atomization free energy at 298.15 K (kcal/mol): -1660.059999284