Molecule SMILES: CCC1CC11COCO1
Rotational constants A, B, C (GHz): 3.6246, 0.96797, 0.90859
Dipole moment mu (Debye): 1.5168
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1393.7785
Zero-point vibrational energy (Hartree): 0.182275
Internal energy at 0 K (Hartree): -424.211849
Internal energy at 298.15 K (Hartree): -424.202706
Enthalpy at 298.15 K (Hartree): -424.201762
Free energy at 298.15 K (Hartree): -424.246675
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1977.915270599
Atomization energy at 298.15 K (kcal/mol): -1990.8419559991
Atomization enthalpy at 298.15 K (kcal/mol): -2002.696856027
Atomization free energy at 298.15 K (kcal/mol): -1836.8870154121