Molecule SMILES: CCC1C(C)C1CC=O
Rotational constants A, B, C (GHz): 2.98066, 0.8414, 0.78796
Dipole moment mu (Debye): 2.6727
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1587.8755
Zero-point vibrational energy (Hartree): 0.203187
Internal energy at 0 K (Hartree): -388.293714
Internal energy at 298.15 K (Hartree): -388.282849
Enthalpy at 298.15 K (Hartree): -388.281905
Free energy at 298.15 K (Hartree): -388.330969
Heat capacity at 298.15 K (cal/mol K): 38.39
Atomization energy at 0 K (kcal/mol): -2165.6195277331
Atomization energy at 298.15 K (kcal/mol): -2179.2433756321
Atomization enthalpy at 298.15 K (kcal/mol): -2192.28426767
Atomization free energy at 298.15 K (kcal/mol): -2013.0005538071