Molecule SMILES: CC1=C(C=CCOC1)C
Rotational constants A, B, C (GHz): 2.37043, 1.52718, 0.99177
Dipole moment mu (Debye): 1.0524
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1248.3453
Zero-point vibrational energy (Hartree): 0.182285
Internal energy at 0 K (Hartree): -387.098624
Internal energy at 298.15 K (Hartree): -387.08935
Enthalpy at 298.15 K (Hartree): -387.088405
Free energy at 298.15 K (Hartree): -387.132569
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -2043.541416837
Atomization energy at 298.15 K (kcal/mol): -2056.3865260671
Atomization enthalpy at 298.15 K (kcal/mol): -2068.240798586
Atomization free energy at 298.15 K (kcal/mol): -1902.2163498931