Molecule SMILES: CC1C(CCO)OC1=O
Rotational constants A, B, C (GHz): 3.10018, 0.87846, 0.75688
Dipole moment mu (Debye): 2.9413
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1512.5652
Zero-point vibrational energy (Hartree): 0.157953
Internal energy at 0 K (Hartree): -460.190008
Internal energy at 298.15 K (Hartree): -460.180338
Enthalpy at 298.15 K (Hartree): -460.179394
Free energy at 298.15 K (Hartree): -460.22533
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1827.8766136811
Atomization energy at 298.15 K (kcal/mol): -1838.6948688411
Atomization enthalpy at 298.15 K (kcal/mol): -1849.3637768591
Atomization free energy at 298.15 K (kcal/mol): -1700.274541058