Molecule SMILES: CCC1CC2=CCOC12
Rotational constants A, B, C (GHz): 3.0505, 1.22811, 1.1014
Dipole moment mu (Debye): 1.3268
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1222.0614
Zero-point vibrational energy (Hartree): 0.183073
Internal energy at 0 K (Hartree): -387.065742
Internal energy at 298.15 K (Hartree): -387.057221
Enthalpy at 298.15 K (Hartree): -387.056277
Free energy at 298.15 K (Hartree): -387.09904
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -2022.9076658991
Atomization energy at 298.15 K (kcal/mol): -2036.2252894061
Atomization enthalpy at 298.15 K (kcal/mol): -2048.080189434
Atomization free energy at 298.15 K (kcal/mol): -1881.1766006321