Molecule SMILES: CC1C2C3C(O)CC3N12
Rotational constants A, B, C (GHz): 2.3661, 1.76691, 1.43745
Dipole moment mu (Debye): 2.4299
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1010.7699
Zero-point vibrational energy (Hartree): 0.171746
Internal energy at 0 K (Hartree): -403.057674
Internal energy at 298.15 K (Hartree): -403.049644
Enthalpy at 298.15 K (Hartree): -403.0487
Free energy at 298.15 K (Hartree): -403.089657
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1869.2407519431
Atomization energy at 298.15 K (kcal/mol): -1881.9773021161
Atomization enthalpy at 298.15 K (kcal/mol): -1893.239206139
Atomization free energy at 298.15 K (kcal/mol): -1733.061886308