Molecule SMILES: CCC(CC)OC
Rotational constants A, B, C (GHz): 3.37774, 1.84685, 1.30211
Dipole moment mu (Debye): 0.971
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1006.5324
Zero-point vibrational energy (Hartree): 0.192655
Internal energy at 0 K (Hartree): -312.120708
Internal energy at 298.15 K (Hartree): -312.111188
Enthalpy at 298.15 K (Hartree): -312.110244
Free energy at 298.15 K (Hartree): -312.15483
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1864.752807575
Atomization energy at 298.15 K (kcal/mol): -1877.4422945731
Atomization enthalpy at 298.15 K (kcal/mol): -1889.298449619
Atomization free energy at 298.15 K (kcal/mol): -1728.422084762