Molecule SMILES: CCCOC(C)(C)CC
Rotational constants A, B, C (GHz): 2.49429, 0.81449, 0.73074
Dipole moment mu (Debye): 0.9127
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1794.1301
Zero-point vibrational energy (Hartree): 0.248549
Internal energy at 0 K (Hartree): -390.704445
Internal energy at 298.15 K (Hartree): -390.692272
Enthalpy at 298.15 K (Hartree): -390.691328
Free energy at 298.15 K (Hartree): -390.742253
Heat capacity at 298.15 K (cal/mol K): 44.31
Atomization energy at 0 K (kcal/mol): -2422.6716869841
Atomization energy at 298.15 K (kcal/mol): -2439.028964087
Atomization enthalpy at 298.15 K (kcal/mol): -2454.441840145
Atomization free energy at 298.15 K (kcal/mol): -2243.657801991