Molecule SMILES: CCOCC1CC2CC12
Rotational constants A, B, C (GHz): 4.88097, 0.71034, 0.67927
Dipole moment mu (Debye): 0.7304
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1768.8963
Zero-point vibrational energy (Hartree): 0.205324
Internal energy at 0 K (Hartree): -388.254348
Internal energy at 298.15 K (Hartree): -388.24475
Enthalpy at 298.15 K (Hartree): -388.243806
Free energy at 298.15 K (Hartree): -388.289764
Heat capacity at 298.15 K (cal/mol K): 35.458
Atomization energy at 0 K (kcal/mol): -2140.917008439
Atomization energy at 298.15 K (kcal/mol): -2155.335910241
Atomization enthalpy at 298.15 K (kcal/mol): -2168.376802279
Atomization free energy at 298.15 K (kcal/mol): -1987.144045462