Molecule SMILES: OCC1CCC(CO)O1
Rotational constants A, B, C (GHz): 2.26418, 1.2006, 0.8758
Dipole moment mu (Debye): 2.8236
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1364.0127
Zero-point vibrational energy (Hartree): 0.18315
Internal energy at 0 K (Hartree): -461.364516
Internal energy at 298.15 K (Hartree): -461.355123
Enthalpy at 298.15 K (Hartree): -461.354179
Free energy at 298.15 K (Hartree): -461.399529
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1937.0393343391
Atomization energy at 298.15 K (kcal/mol): -1949.8085149801
Atomization enthalpy at 298.15 K (kcal/mol): -1961.663415008
Atomization free energy at 298.15 K (kcal/mol): -1795.872399663