Molecule SMILES: OCC1(O)C2CCCC12
Rotational constants A, B, C (GHz): 2.6423, 1.28556, 1.14354
Dipole moment mu (Debye): 0.9491
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1185.0565
Zero-point vibrational energy (Hartree): 0.183313
Internal energy at 0 K (Hartree): -424.21579
Internal energy at 298.15 K (Hartree): -424.206707
Enthalpy at 298.15 K (Hartree): -424.205762
Free energy at 298.15 K (Hartree): -424.249735
Heat capacity at 298.15 K (cal/mol K): 34.598
Atomization energy at 0 K (kcal/mol): -1980.3882835681
Atomization energy at 298.15 K (kcal/mol): -1993.352619508
Atomization enthalpy at 298.15 K (kcal/mol): -2005.206892027
Atomization free energy at 298.15 K (kcal/mol): -1838.807192952