Molecule SMILES: OC1(CCOC1)C1CC1
Rotational constants A, B, C (GHz): 3.61907, 1.13165, 1.07044
Dipole moment mu (Debye): 1.3069
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1223.5968
Zero-point vibrational energy (Hartree): 0.183252
Internal energy at 0 K (Hartree): -424.215497
Internal energy at 298.15 K (Hartree): -424.20681
Enthalpy at 298.15 K (Hartree): -424.205866
Free energy at 298.15 K (Hartree): -424.249038
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -1980.2044234311
Atomization energy at 298.15 K (kcal/mol): -1993.417252935
Atomization enthalpy at 298.15 K (kcal/mol): -2005.272152963
Atomization free energy at 298.15 K (kcal/mol): -1838.369819179