Molecule SMILES: CC1C2(C)NC(=O)C12C
Rotational constants A, B, C (GHz): 1.89869, 1.544, 1.44371
Dipole moment mu (Debye): 3.8006
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1118.3202
Zero-point vibrational energy (Hartree): 0.169204
Internal energy at 0 K (Hartree): -403.162544
Internal energy at 298.15 K (Hartree): -403.15292
Enthalpy at 298.15 K (Hartree): -403.151976
Free energy at 298.15 K (Hartree): -403.196371
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1935.0476207731
Atomization energy at 298.15 K (kcal/mol): -1946.7839216001
Atomization enthalpy at 298.15 K (kcal/mol): -1958.045825623
Atomization free energy at 298.15 K (kcal/mol): -1800.025881734