Molecule SMILES: CC1OC(C2CC2)C1O
Rotational constants A, B, C (GHz): 3.05285, 1.10299, 0.94195
Dipole moment mu (Debye): 0.5005
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1335.7572
Zero-point vibrational energy (Hartree): 0.181338
Internal energy at 0 K (Hartree): -424.194798
Internal energy at 298.15 K (Hartree): -424.185232
Enthalpy at 298.15 K (Hartree): -424.184288
Free energy at 298.15 K (Hartree): -424.23043
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -1967.2156146401
Atomization energy at 298.15 K (kcal/mol): -1979.8768637331
Atomization enthalpy at 298.15 K (kcal/mol): -1991.731763761
Atomization free energy at 298.15 K (kcal/mol): -1826.693131707