Molecule SMILES: CC1(C)CC11CC(=O)N1
Rotational constants A, B, C (GHz): 3.36263, 1.07592, 0.98818
Dipole moment mu (Debye): 3.8825
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1284.2809
Zero-point vibrational energy (Hartree): 0.169012
Internal energy at 0 K (Hartree): -403.16432
Internal energy at 298.15 K (Hartree): -403.154892
Enthalpy at 298.15 K (Hartree): -403.153947
Free energy at 298.15 K (Hartree): -403.198299
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1936.1620767571
Atomization energy at 298.15 K (kcal/mol): -1948.0213693481
Atomization enthalpy at 298.15 K (kcal/mol): -1959.282645862
Atomization free energy at 298.15 K (kcal/mol): -1801.2357190861