Molecule SMILES: CCC1CCOCC1C
Rotational constants A, B, C (GHz): 2.46535, 1.19474, 0.93933
Dipole moment mu (Debye): 1.3317
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1389.5944
Zero-point vibrational energy (Hartree): 0.230194
Internal energy at 0 K (Hartree): -389.511014
Internal energy at 298.15 K (Hartree): -389.501326
Enthalpy at 298.15 K (Hartree): -389.500382
Free energy at 298.15 K (Hartree): -389.545204
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -2301.634613519
Atomization energy at 298.15 K (kcal/mol): -2317.7741449991
Atomization enthalpy at 298.15 K (kcal/mol): -2332.001029047
Atomization free energy at 298.15 K (kcal/mol): -2133.7213627361