Molecule SMILES: CC1CCCC(C)C1=O
Rotational constants A, B, C (GHz): 2.13221, 1.57421, 0.98121
Dipole moment mu (Debye): 2.7222
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1285.0802
Zero-point vibrational energy (Hartree): 0.206271
Internal energy at 0 K (Hartree): -388.346141
Internal energy at 298.15 K (Hartree): -388.336668
Enthalpy at 298.15 K (Hartree): -388.335724
Free energy at 298.15 K (Hartree): -388.380098
Heat capacity at 298.15 K (cal/mol K): 36.257
Atomization energy at 0 K (kcal/mol): -2198.5179420761
Atomization energy at 298.15 K (kcal/mol): -2213.0152825031
Atomization enthalpy at 298.15 K (kcal/mol): -2226.056174541
Atomization free energy at 298.15 K (kcal/mol): -2043.829443468