Molecule SMILES: CC(=O)N1CC2(C)CC12
Rotational constants A, B, C (GHz): 3.79863, 1.08683, 0.93933
Dipole moment mu (Debye): 3.9532
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1310.6831
Zero-point vibrational energy (Hartree): 0.169445
Internal energy at 0 K (Hartree): -403.150378
Internal energy at 298.15 K (Hartree): -403.140974
Enthalpy at 298.15 K (Hartree): -403.14003
Free energy at 298.15 K (Hartree): -403.185033
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -1927.413346279
Atomization energy at 298.15 K (kcal/mol): -1939.287699086
Atomization enthalpy at 298.15 K (kcal/mol): -1950.549603109
Atomization free energy at 298.15 K (kcal/mol): -1792.911184692