Molecule SMILES: CC1C2C(C)C(=O)CN12
Rotational constants A, B, C (GHz): 2.2216, 1.65234, 1.39133
Dipole moment mu (Debye): 1.9479
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1057.4576
Zero-point vibrational energy (Hartree): 0.170792
Internal energy at 0 K (Hartree): -403.15406
Internal energy at 298.15 K (Hartree): -403.145382
Enthalpy at 298.15 K (Hartree): -403.144437
Free energy at 298.15 K (Hartree): -403.187057
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1929.7238344171
Atomization energy at 298.15 K (kcal/mol): -1942.0537587581
Atomization enthalpy at 298.15 K (kcal/mol): -1953.315035272
Atomization free energy at 298.15 K (kcal/mol): -1794.1812629081