Molecule SMILES: OCC1(CC1O)C1CC1
Rotational constants A, B, C (GHz): 2.58727, 1.21289, 1.04548
Dipole moment mu (Debye): 2.3742
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1251.1108
Zero-point vibrational energy (Hartree): 0.182079
Internal energy at 0 K (Hartree): -424.186831
Internal energy at 298.15 K (Hartree): -424.17757
Enthalpy at 298.15 K (Hartree): -424.176625
Free energy at 298.15 K (Hartree): -424.220819
Heat capacity at 298.15 K (cal/mol K): 35.864
Atomization energy at 0 K (kcal/mol): -1962.216250437
Atomization energy at 298.15 K (kcal/mol): -1975.0688897751
Atomization enthalpy at 298.15 K (kcal/mol): -1986.923162294
Atomization free energy at 298.15 K (kcal/mol): -1820.6621427081