Molecule SMILES: CCCOCC(C)CC
Rotational constants A, B, C (GHz): 5.44067, 0.50059, 0.47805
Dipole moment mu (Debye): 0.831
Isotropic polarizability alpha (Bohr^3): 94.73
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 2465.41
Zero-point vibrational energy (Hartree): 0.249392
Internal energy at 0 K (Hartree): -390.701755
Internal energy at 298.15 K (Hartree): -390.689536
Enthalpy at 298.15 K (Hartree): -390.688592
Free energy at 298.15 K (Hartree): -390.740426
Heat capacity at 298.15 K (cal/mol K): 42.989
Atomization energy at 0 K (kcal/mol): -2420.983687774
Atomization energy at 298.15 K (kcal/mol): -2437.312099463
Atomization enthalpy at 298.15 K (kcal/mol): -2452.7249755211
Atomization free energy at 298.15 K (kcal/mol): -2242.511343048