Molecule SMILES: CC1(C)N2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.44255, 1.54081, 1.24558
Dipole moment mu (Debye): 2.387
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1111.3114
Zero-point vibrational energy (Hartree): 0.168415
Internal energy at 0 K (Hartree): -403.13601
Internal energy at 298.15 K (Hartree): -403.126508
Enthalpy at 298.15 K (Hartree): -403.125564
Free energy at 298.15 K (Hartree): -403.169812
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -1918.397296967
Atomization energy at 298.15 K (kcal/mol): -1930.2101538921
Atomization enthalpy at 298.15 K (kcal/mol): -1941.472057915
Atomization free energy at 298.15 K (kcal/mol): -1783.359870203