Molecule SMILES: CC1(O)CCCOC1
Rotational constants A, B, C (GHz): 3.23975, 1.80976, 1.56636
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 921.9499
Zero-point vibrational energy (Hartree): 0.178111
Internal energy at 0 K (Hartree): -386.15737
Internal energy at 298.15 K (Hartree): -386.149493
Enthalpy at 298.15 K (Hartree): -386.148549
Free energy at 298.15 K (Hartree): -386.188849
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1847.5772587361
Atomization energy at 298.15 K (kcal/mol): -1860.409190277
Atomization enthalpy at 298.15 K (kcal/mol): -1871.671721809
Atomization free energy at 298.15 K (kcal/mol): -1713.575849331