Molecule SMILES: CC(=O)C1CCCC1
Rotational constants A, B, C (GHz): 3.8633, 1.43237, 1.19684
Dipole moment mu (Debye): 2.6245
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1075.3486
Zero-point vibrational energy (Hartree): 0.177536
Internal energy at 0 K (Hartree): -349.048021
Internal energy at 298.15 K (Hartree): -349.039474
Enthalpy at 298.15 K (Hartree): -349.03853
Free energy at 298.15 K (Hartree): -349.082681
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1915.635629858
Atomization energy at 298.15 K (kcal/mol): -1928.047757878
Atomization enthalpy at 298.15 K (kcal/mol): -1939.31028941
Atomization free energy at 298.15 K (kcal/mol): -1783.886350254