Molecule SMILES: CC1C(O)C1(C)C1CN1
Rotational constants A, B, C (GHz): 2.5907, 1.12343, 1.10172
Dipole moment mu (Debye): 0.7493
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1280.3094
Zero-point vibrational energy (Hartree): 0.192732
Internal energy at 0 K (Hartree): -404.302786
Internal energy at 298.15 K (Hartree): -404.292574
Enthalpy at 298.15 K (Hartree): -404.29163
Free energy at 298.15 K (Hartree): -404.337829
Heat capacity at 298.15 K (cal/mol K): 37.876
Atomization energy at 0 K (kcal/mol): -2022.7081180371
Atomization energy at 298.15 K (kcal/mol): -2035.85254906
Atomization enthalpy at 298.15 K (kcal/mol): -2048.300445093
Atomization free energy at 298.15 K (kcal/mol): -1875.07846817