Molecule SMILES: C1CCC(C1)CCC=O
Rotational constants A, B, C (GHz): 5.10696, 0.62781, 0.58588
Dipole moment mu (Debye): 2.9514
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1909.3546
Zero-point vibrational energy (Hartree): 0.205954
Internal energy at 0 K (Hartree): -388.322787
Internal energy at 298.15 K (Hartree): -388.312912
Enthalpy at 298.15 K (Hartree): -388.311968
Free energy at 298.15 K (Hartree): -388.359975
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -2183.8630968901
Atomization energy at 298.15 K (kcal/mol): -2198.108178699
Atomization enthalpy at 298.15 K (kcal/mol): -2211.149070737
Atomization free energy at 298.15 K (kcal/mol): -2031.202079861