Molecule SMILES: CCC(OC)C1(C)CO1
Rotational constants A, B, C (GHz): 1.98121, 1.30438, 1.01295
Dipole moment mu (Debye): 2.4624
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1348.3166
Zero-point vibrational energy (Hartree): 0.202458
Internal energy at 0 K (Hartree): -425.402678
Internal energy at 298.15 K (Hartree): -425.391873
Enthalpy at 298.15 K (Hartree): -425.390929
Free energy at 298.15 K (Hartree): -425.438613
Heat capacity at 298.15 K (cal/mol K): 39.172
Atomization energy at 0 K (kcal/mol): -2097.3195656461
Atomization energy at 298.15 K (kcal/mol): -2110.980436576
Atomization enthalpy at 298.15 K (kcal/mol): -2124.021328614
Atomization free energy at 298.15 K (kcal/mol): -1943.616256168