Molecule SMILES: CC1C2CC3(C=O)C2N13
Rotational constants A, B, C (GHz): 3.35531, 1.26476, 1.22192
Dipole moment mu (Debye): 3.4713
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1098.3658
Zero-point vibrational energy (Hartree): 0.147332
Internal energy at 0 K (Hartree): -401.895793
Internal energy at 298.15 K (Hartree): -401.887916
Enthalpy at 298.15 K (Hartree): -401.886972
Free energy at 298.15 K (Hartree): -401.92823
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1768.0015874281
Atomization energy at 298.15 K (kcal/mol): -1779.0570409901
Atomization enthalpy at 298.15 K (kcal/mol): -1789.132953003
Atomization free energy at 298.15 K (kcal/mol): -1645.4785726511