Molecule SMILES: CC1=CC2OC2CCC1
Rotational constants A, B, C (GHz): 2.55408, 1.48871, 1.08551
Dipole moment mu (Debye): 2.3385
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1179.1613
Zero-point vibrational energy (Hartree): 0.18384
Internal energy at 0 K (Hartree): -387.088023
Internal energy at 298.15 K (Hartree): -387.079703
Enthalpy at 298.15 K (Hartree): -387.078759
Free energy at 298.15 K (Hartree): -387.120531
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -2036.8891939281
Atomization energy at 298.15 K (kcal/mol): -2050.3329467441
Atomization enthalpy at 298.15 K (kcal/mol): -2062.187846772
Atomization free energy at 298.15 K (kcal/mol): -1894.6623965511