Molecule SMILES: COCC(C)CCO
Rotational constants A, B, C (GHz): 5.35362, 0.74642, 0.68463
Dipole moment mu (Debye): 0.4062
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1673.383
Zero-point vibrational energy (Hartree): 0.197843
Internal energy at 0 K (Hartree): -387.327874
Internal energy at 298.15 K (Hartree): -387.31726
Enthalpy at 298.15 K (Hartree): -387.316315
Free energy at 298.15 K (Hartree): -387.363972
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -1954.2274333581
Atomization energy at 298.15 K (kcal/mol): -1967.118978254
Atomization enthalpy at 298.15 K (kcal/mol): -1979.566874287
Atomization free energy at 298.15 K (kcal/mol): -1809.7535262521