Molecule SMILES: OC1CC1C1CCOC1
Rotational constants A, B, C (GHz): 3.47957, 0.99102, 0.85546
Dipole moment mu (Debye): 2.6978
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1390.5055
Zero-point vibrational energy (Hartree): 0.183129
Internal energy at 0 K (Hartree): -424.208726
Internal energy at 298.15 K (Hartree): -424.199631
Enthalpy at 298.15 K (Hartree): -424.198687
Free energy at 298.15 K (Hartree): -424.243795
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1975.9555599921
Atomization energy at 298.15 K (kcal/mol): -1988.9123658241
Atomization enthalpy at 298.15 K (kcal/mol): -2000.767265852
Atomization free energy at 298.15 K (kcal/mol): -1835.0797894921