Molecule SMILES: CC1CC2C(C)C(=O)N12
Rotational constants A, B, C (GHz): 2.40203, 1.6061, 1.26027
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1098.7206
Zero-point vibrational energy (Hartree): 0.17093
Internal energy at 0 K (Hartree): -403.149666
Internal energy at 298.15 K (Hartree): -403.140944
Enthalpy at 298.15 K (Hartree): -403.14
Free energy at 298.15 K (Hartree): -403.182977
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1926.9665598711
Atomization energy at 298.15 K (kcal/mol): -1939.2688738161
Atomization enthalpy at 298.15 K (kcal/mol): -1950.530777839
Atomization free energy at 298.15 K (kcal/mol): -1791.6210261881