Molecule SMILES: CC1C2C(=O)NC12C
Rotational constants A, B, C (GHz): 2.8795, 2.05328, 1.4988
Dipole moment mu (Debye): 3.9824
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 898.9695
Zero-point vibrational energy (Hartree): 0.141622
Internal energy at 0 K (Hartree): -363.867785
Internal energy at 298.15 K (Hartree): -363.859932
Enthalpy at 298.15 K (Hartree): -363.858988
Free energy at 298.15 K (Hartree): -363.899564
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1654.2743663041
Atomization energy at 298.15 K (kcal/mol): -1664.4556998291
Atomization enthalpy at 298.15 K (kcal/mol): -1673.939243346
Atomization free energy at 298.15 K (kcal/mol): -1540.46556901