Molecule SMILES: CC(C)(O)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.31464, 1.43123, 1.32218
Dipole moment mu (Debye): 1.5325
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1153.3137
Zero-point vibrational energy (Hartree): 0.203429
Internal energy at 0 K (Hartree): -425.424304
Internal energy at 298.15 K (Hartree): -425.4142
Enthalpy at 298.15 K (Hartree): -425.413256
Free energy at 298.15 K (Hartree): -425.458401
Heat capacity at 298.15 K (cal/mol K): 39.267
Atomization energy at 0 K (kcal/mol): -2110.8900752801
Atomization energy at 298.15 K (kcal/mol): -2124.990830019
Atomization enthalpy at 298.15 K (kcal/mol): -2138.031722057
Atomization free energy at 298.15 K (kcal/mol): -1956.03340426