Molecule SMILES: C1COC(O1)CCCO
Rotational constants A, B, C (GHz): 5.2661, 0.64093, 0.5938
Dipole moment mu (Debye): 1.121
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1870.9
Zero-point vibrational energy (Hartree): 0.182061
Internal energy at 0 K (Hartree): -461.358682
Internal energy at 298.15 K (Hartree): -461.348705
Enthalpy at 298.15 K (Hartree): -461.347761
Free energy at 298.15 K (Hartree): -461.395955
Heat capacity at 298.15 K (cal/mol K): 34.37
Atomization energy at 0 K (kcal/mol): -1933.3784468331
Atomization energy at 298.15 K (kcal/mol): -1945.781162218
Atomization enthalpy at 298.15 K (kcal/mol): -1957.636062246
Atomization free energy at 298.15 K (kcal/mol): -1793.629682497