Molecule SMILES: CN1C2CC3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.98359, 1.72806, 1.36519
Dipole moment mu (Debye): 3.6987
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 974.8965
Zero-point vibrational energy (Hartree): 0.14917
Internal energy at 0 K (Hartree): -401.90382
Internal energy at 298.15 K (Hartree): -401.896758
Enthalpy at 298.15 K (Hartree): -401.895814
Free energy at 298.15 K (Hartree): -401.935057
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1773.038602171
Atomization energy at 298.15 K (kcal/mol): -1784.605475568
Atomization enthalpy at 298.15 K (kcal/mol): -1794.681387581
Atomization free energy at 298.15 K (kcal/mol): -1649.762576594