Molecule SMILES: C1C2C1C1=CCCOC21
Rotational constants A, B, C (GHz): 3.31423, 1.57103, 1.26752
Dipole moment mu (Debye): 1.2458
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1032.496
Zero-point vibrational energy (Hartree): 0.161439
Internal energy at 0 K (Hartree): -385.851094
Internal energy at 298.15 K (Hartree): -385.84388
Enthalpy at 298.15 K (Hartree): -385.842936
Free energy at 298.15 K (Hartree): -385.882712
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1888.5567339811
Atomization energy at 298.15 K (kcal/mol): -1900.9174062631
Atomization enthalpy at 298.15 K (kcal/mol): -1911.586314281
Atomization free energy at 298.15 K (kcal/mol): -1759.1424153661