Molecule SMILES: CCC1(O)CCC1O
Rotational constants A, B, C (GHz): 2.7568, 1.61162, 1.48218
Dipole moment mu (Debye): 1.165
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1000.5173
Zero-point vibrational energy (Hartree): 0.175116
Internal energy at 0 K (Hartree): -386.131299
Internal energy at 298.15 K (Hartree): -386.122052
Enthalpy at 298.15 K (Hartree): -386.121108
Free energy at 298.15 K (Hartree): -386.164554
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1831.2174715971
Atomization energy at 298.15 K (kcal/mol): -1843.189715808
Atomization enthalpy at 298.15 K (kcal/mol): -1854.45224734
Atomization free energy at 298.15 K (kcal/mol): -1698.330518176