Molecule SMILES: CCC1(C)CCC1O
Rotational constants A, B, C (GHz): 2.63614, 1.58136, 1.48198
Dipole moment mu (Debye): 1.2452
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1043.4311
Zero-point vibrational energy (Hartree): 0.198927
Internal energy at 0 K (Hartree): -350.201447
Internal energy at 298.15 K (Hartree): -350.192025
Enthalpy at 298.15 K (Hartree): -350.191081
Free energy at 298.15 K (Hartree): -350.234855
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -2011.569205778
Atomization energy at 298.15 K (kcal/mol): -2025.2093689111
Atomization enthalpy at 298.15 K (kcal/mol): -2037.657892453
Atomization free energy at 298.15 K (kcal/mol): -1865.663323134