Molecule SMILES: CC1C2CN3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.92847, 1.70208, 1.34683
Dipole moment mu (Debye): 3.5827
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 986.2444
Zero-point vibrational energy (Hartree): 0.149273
Internal energy at 0 K (Hartree): -401.904162
Internal energy at 298.15 K (Hartree): -401.897064
Enthalpy at 298.15 K (Hartree): -401.89612
Free energy at 298.15 K (Hartree): -401.935494
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1773.253210249
Atomization energy at 298.15 K (kcal/mol): -1784.7974933221
Atomization enthalpy at 298.15 K (kcal/mol): -1794.873405335
Atomization free energy at 298.15 K (kcal/mol): -1650.036798027