Molecule SMILES: C1OC11COC2CC2C1
Rotational constants A, B, C (GHz): 3.37825, 1.42231, 1.19686
Dipole moment mu (Debye): 2.4468
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1073.1307
Zero-point vibrational energy (Hartree): 0.160417
Internal energy at 0 K (Hartree): -422.986458
Internal energy at 298.15 K (Hartree): -422.978916
Enthalpy at 298.15 K (Hartree): -422.977972
Free energy at 298.15 K (Hartree): -423.018512
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1836.8230094941
Atomization energy at 298.15 K (kcal/mol): -1848.9772313151
Atomization enthalpy at 298.15 K (kcal/mol): -1859.6461393331
Atomization free energy at 298.15 K (kcal/mol): -1707.426261131