Molecule SMILES: CC1(O)CC11CC(=O)N1
Rotational constants A, B, C (GHz): 3.37714, 1.10028, 1.02481
Dipole moment mu (Debye): 4.9083
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1220.7208
Zero-point vibrational energy (Hartree): 0.145518
Internal energy at 0 K (Hartree): -439.088959
Internal energy at 298.15 K (Hartree): -439.079985
Enthalpy at 298.15 K (Hartree): -439.079041
Free energy at 298.15 K (Hartree): -439.122309
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1752.5391381591
Atomization energy at 298.15 K (kcal/mol): -1762.9055868391
Atomization enthalpy at 298.15 K (kcal/mol): -1772.981498852
Atomization free energy at 298.15 K (kcal/mol): -1630.3330154271