Molecule SMILES: CCOCCC(C)CC
Rotational constants A, B, C (GHz): 5.03339, 0.49023, 0.46491
Dipole moment mu (Debye): 0.8607
Isotropic polarizability alpha (Bohr^3): 94.88
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 2511.114
Zero-point vibrational energy (Hartree): 0.249334
Internal energy at 0 K (Hartree): -390.699634
Internal energy at 298.15 K (Hartree): -390.687377
Enthalpy at 298.15 K (Hartree): -390.686433
Free energy at 298.15 K (Hartree): -390.738555
Heat capacity at 298.15 K (cal/mol K): 43.011
Atomization energy at 0 K (kcal/mol): -2419.6527411851
Atomization energy at 298.15 K (kcal/mol): -2435.9573075321
Atomization enthalpy at 298.15 K (kcal/mol): -2451.37018359
Atomization free energy at 298.15 K (kcal/mol): -2241.337273709