Molecule SMILES: OCC1OC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.68436, 1.46188, 1.14852
Dipole moment mu (Debye): 3.8241
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1103.3688
Zero-point vibrational energy (Hartree): 0.159851
Internal energy at 0 K (Hartree): -460.131636
Internal energy at 298.15 K (Hartree): -460.123526
Enthalpy at 298.15 K (Hartree): -460.122581
Free energy at 298.15 K (Hartree): -460.164123
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1791.2476583331
Atomization energy at 298.15 K (kcal/mol): -1803.0448275331
Atomization enthalpy at 298.15 K (kcal/mol): -1813.7131080421
Atomization free energy at 298.15 K (kcal/mol): -1661.8665976951