Molecule SMILES: CCC1C(OC)C1(C)O
Rotational constants A, B, C (GHz): 1.72532, 1.37157, 0.96513
Dipole moment mu (Debye): 1.8889
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1389.0466
Zero-point vibrational energy (Hartree): 0.202305
Internal energy at 0 K (Hartree): -425.403232
Internal energy at 298.15 K (Hartree): -425.392137
Enthalpy at 298.15 K (Hartree): -425.391193
Free energy at 298.15 K (Hartree): -425.439233
Heat capacity at 298.15 K (cal/mol K): 40.351
Atomization energy at 0 K (kcal/mol): -2097.6672056321
Atomization energy at 298.15 K (kcal/mol): -2111.146098952
Atomization enthalpy at 298.15 K (kcal/mol): -2124.18699099
Atomization free energy at 298.15 K (kcal/mol): -1944.005311748