Molecule SMILES: CC1C2CN(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.45326, 1.51949, 1.31
Dipole moment mu (Debye): 3.6828
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1095.247
Zero-point vibrational energy (Hartree): 0.172159
Internal energy at 0 K (Hartree): -403.187981
Internal energy at 298.15 K (Hartree): -403.179231
Enthalpy at 298.15 K (Hartree): -403.178287
Free energy at 298.15 K (Hartree): -403.221235
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1951.009567206
Atomization energy at 298.15 K (kcal/mol): -1963.2943108991
Atomization enthalpy at 298.15 K (kcal/mol): -1974.556214922
Atomization free energy at 298.15 K (kcal/mol): -1815.62826551