Molecule SMILES: CC1(C)CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.10448, 1.62057, 1.25231
Dipole moment mu (Debye): 4.2307
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1116.9168
Zero-point vibrational energy (Hartree): 0.168969
Internal energy at 0 K (Hartree): -403.134904
Internal energy at 298.15 K (Hartree): -403.12568
Enthalpy at 298.15 K (Hartree): -403.124735
Free energy at 298.15 K (Hartree): -403.168733
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1917.7032720131
Atomization energy at 298.15 K (kcal/mol): -1929.6905764401
Atomization enthalpy at 298.15 K (kcal/mol): -1940.951852954
Atomization free energy at 298.15 K (kcal/mol): -1782.682787992