Molecule SMILES: CCCC1C2OCOC12
Rotational constants A, B, C (GHz): 3.25154, 0.99122, 0.94496
Dipole moment mu (Debye): 1.0881
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1380.8977
Zero-point vibrational energy (Hartree): 0.182667
Internal energy at 0 K (Hartree): -424.204495
Internal energy at 298.15 K (Hartree): -424.195575
Enthalpy at 298.15 K (Hartree): -424.194631
Free energy at 298.15 K (Hartree): -424.239118
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1973.3005694131
Atomization energy at 298.15 K (kcal/mol): -1986.3671893201
Atomization enthalpy at 298.15 K (kcal/mol): -1998.2220893481
Atomization free energy at 298.15 K (kcal/mol): -1832.1449298991