Molecule SMILES: CCCC(C)(O)C1CO1
Rotational constants A, B, C (GHz): 2.98163, 0.91944, 0.83374
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1524.7935
Zero-point vibrational energy (Hartree): 0.203231
Internal energy at 0 K (Hartree): -425.41519
Internal energy at 298.15 K (Hartree): -425.404669
Enthalpy at 298.15 K (Hartree): -425.403724
Free energy at 298.15 K (Hartree): -425.450694
Heat capacity at 298.15 K (cal/mol K): 39.148
Atomization energy at 0 K (kcal/mol): -2105.1709582541
Atomization energy at 298.15 K (kcal/mol): -2119.0100417401
Atomization enthalpy at 298.15 K (kcal/mol): -2132.0503062691
Atomization free energy at 298.15 K (kcal/mol): -1951.1971923971