Molecule SMILES: CC12CC1(C)NC(=O)C2
Rotational constants A, B, C (GHz): 2.64319, 1.46787, 1.14098
Dipole moment mu (Debye): 3.8677
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1141.6267
Zero-point vibrational energy (Hartree): 0.170924
Internal energy at 0 K (Hartree): -403.196454
Internal energy at 298.15 K (Hartree): -403.187679
Enthalpy at 298.15 K (Hartree): -403.186735
Free energy at 298.15 K (Hartree): -403.229302
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -1956.3264509631
Atomization energy at 298.15 K (kcal/mol): -1968.5955069311
Atomization enthalpy at 298.15 K (kcal/mol): -1979.857410954
Atomization free energy at 298.15 K (kcal/mol): -1820.6903806131