Molecule SMILES: CC1CC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.34317, 1.66301, 1.20901
Dipole moment mu (Debye): 3.7584
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1037.4668
Zero-point vibrational energy (Hartree): 0.166365
Internal energy at 0 K (Hartree): -365.127497
Internal energy at 298.15 K (Hartree): -365.119206
Enthalpy at 298.15 K (Hartree): -365.118262
Free energy at 298.15 K (Hartree): -365.160086
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1816.9033637981
Atomization energy at 298.15 K (kcal/mol): -1828.5869538691
Atomization enthalpy at 298.15 K (kcal/mol): -1839.256489396
Atomization free energy at 298.15 K (kcal/mol): -1690.2318870221