Molecule SMILES: CC(O)C1CC2C(C)N12
Rotational constants A, B, C (GHz): 2.60238, 1.24332, 1.11257
Dipole moment mu (Debye): 2.6432
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1238.0278
Zero-point vibrational energy (Hartree): 0.193742
Internal energy at 0 K (Hartree): -404.300339
Internal energy at 298.15 K (Hartree): -404.290919
Enthalpy at 298.15 K (Hartree): -404.289975
Free energy at 298.15 K (Hartree): -404.334352
Heat capacity at 298.15 K (cal/mol K): 36.232
Atomization energy at 0 K (kcal/mol): -2021.1726035141
Atomization energy at 298.15 K (kcal/mol): -2034.814021665
Atomization enthalpy at 298.15 K (kcal/mol): -2047.261917698
Atomization free energy at 298.15 K (kcal/mol): -1872.8966193771