Molecule SMILES: CCC1(COC)CO1
Rotational constants A, B, C (GHz): 2.7443, 1.44506, 1.10091
Dipole moment mu (Debye): 1.4777
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1165.0133
Zero-point vibrational energy (Hartree): 0.174643
Internal energy at 0 K (Hartree): -386.111341
Internal energy at 298.15 K (Hartree): -386.101813
Enthalpy at 298.15 K (Hartree): -386.100869
Free energy at 298.15 K (Hartree): -386.146435
Heat capacity at 298.15 K (cal/mol K): 33.455
Atomization energy at 0 K (kcal/mol): -1818.693646975
Atomization energy at 298.15 K (kcal/mol): -1830.489561157
Atomization enthalpy at 298.15 K (kcal/mol): -1841.752092689
Atomization free energy at 298.15 K (kcal/mol): -1686.960682605