Molecule SMILES: CC1C2CN3C2C(O)C13
Rotational constants A, B, C (GHz): 3.18627, 1.52721, 1.28879
Dipole moment mu (Debye): 2.2805
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1045.7556
Zero-point vibrational energy (Hartree): 0.173307
Internal energy at 0 K (Hartree): -403.089442
Internal energy at 298.15 K (Hartree): -403.082068
Enthalpy at 298.15 K (Hartree): -403.081124
Free energy at 298.15 K (Hartree): -403.120813
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1889.1754578551
Atomization energy at 298.15 K (kcal/mol): -1902.3236539321
Atomization enthalpy at 298.15 K (kcal/mol): -1913.585557955
Atomization free energy at 298.15 K (kcal/mol): -1752.612556712