Molecule SMILES: COC(C)C(O)C(C)O
Rotational constants A, B, C (GHz): 2.00419, 1.15147, 1.04199
Dipole moment mu (Debye): 3.1135
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1362.5045
Zero-point vibrational energy (Hartree): 0.202107
Internal energy at 0 K (Hartree): -462.551603
Internal energy at 298.15 K (Hartree): -462.540002
Enthalpy at 298.15 K (Hartree): -462.539058
Free energy at 298.15 K (Hartree): -462.58855
Heat capacity at 298.15 K (cal/mol K): 41.645
Atomization energy at 0 K (kcal/mol): -2054.0954907081
Atomization energy at 298.15 K (kcal/mol): -2067.256236965
Atomization enthalpy at 298.15 K (kcal/mol): -2080.297129003
Atomization free energy at 298.15 K (kcal/mol): -1900.771196666