Molecule SMILES: OC1COC11CCCC1
Rotational constants A, B, C (GHz): 2.84053, 1.31353, 1.1434
Dipole moment mu (Debye): 2.1426
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1174.1386
Zero-point vibrational energy (Hartree): 0.183277
Internal energy at 0 K (Hartree): -424.222832
Internal energy at 298.15 K (Hartree): -424.214096
Enthalpy at 298.15 K (Hartree): -424.213152
Free energy at 298.15 K (Hartree): -424.257109
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1984.807201946
Atomization energy at 298.15 K (kcal/mol): -1997.989283509
Atomization enthalpy at 298.15 K (kcal/mol): -2009.844183537
Atomization free energy at 298.15 K (kcal/mol): -1843.434444318